Pangu Molecule Optimizer: C21H25N5O8S2

仅限演示使用：下面结果随机从前50个优化分子中选取。

For DEMO Purpose: The following results are randomly selected from the Top 50 optimization results.

CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O

Optimized 10

CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(C(=O)O)C3)c3ccccc3)C(=O)N2[C@H]1C(=O)O

C21H25N5O7S

MolWeight

491.15

TPSA

159.59

logP

0.72

QED

0.43

SAscore

3.91

Similarity

0.68

CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)N3CCNC3=O)C(=O)N2[C@H]1C(=O)O

C19H22N4O5S

MolWeight

418.13

TPSA

119.05

logP

1.16

QED

0.6

SAscore

3.84

Similarity

0.59

C=CC=C[C@@H](NC(=O)N1CCN(S(C)(=O)=O)C1=O)C(=O)N[C@@H]1C(=O)N2[C@@H](C)C(C)(C)S[C@H]12

C19H27N5O6S2

MolWeight

485.14

TPSA

136.2

logP

0.54

QED

0.4

SAscore

4.71

Similarity

0.54

CC1(C)S[C@@H](NC(=O)N2CCN(C(=O)c3ccccc3)C2=O)C1C(=O)O

C17H19N3O5S

MolWeight

377.1

TPSA

107.02

logP

1.97

QED

0.83

SAscore

3.63

Similarity

0.45

CN1CCN([C@H](C(=O)N[C@@H]2C(=O)N3C(=O)OC(C)(C)S[C@H]23)c2ccccc2)C1

C19H24N4O4S

MolWeight

404.15

TPSA

82.19

logP

1.89

QED

0.76

SAscore

4.02

Similarity

0.42

CC(C)(C)[C@H](NC(=O)N1CC[C@H](C(=O)O)C1=O)c1ccccc1

C17H22N2O4

MolWeight

318.16

TPSA

86.71

logP

2.39

QED

0.84

SAscore

3.18

Similarity

0.38

CC1(C)S[C@H](NC(=O)N2CC[C@H](S(C)(=O)=O)C2=O)c2ccccc21

C16H20N2O4S2

MolWeight

368.09

TPSA

83.55

logP

1.92

QED

0.86

SAscore

4.07

Similarity

0.36

CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCCC3)c3ccco3)C(=O)N21

C17H22N4O4S

MolWeight

378.14

TPSA

94.89

logP

1.26

QED

0.77

SAscore

3.87

Similarity

0.36

CC(C)S[C@H]1C(c2ccccc2)[C@H]1NC(=O)N1CCN(S(C)(=O)=O)CC1=O

C18H25N3O4S2

MolWeight

411.13

TPSA

86.79

logP

1.58

QED

0.79

SAscore

3.89

Similarity

0.36

CC(C)S[C@H]1c2ccccc2[C@H]1NC(=O)N1CCN(S(=O)(=O)C(=O)O)CC1=O

C17H21N3O6S2

MolWeight

427.09

TPSA

124.09

logP

2.09

QED

0.75

SAscore

4.14

Similarity

0.35

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	539.59	???
Molecular Refractivity (MR)	127.025	???
Volume	442	???
Density	1.221	???
pKa	4.864	???
Check Acid	acid	???
nHA	8	???
nHD	3	???
nRot	6	???
nRing	4	???
MaxRing	7	???
nHet	15	???
fChar	0	???
nRig	26	???
Flexibility	0.231	???
Stereo Centers	4	???
TPSA	173.5	???
logS	-2.828	???
logP	-0.234	???
Medicinal Chemistry
QED	0.413	???
SAscore	4.039	???
SCscore	4.403	???
Fsp³	0.476	???
NPscore	-0.192	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	4 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.138	???
MDCK Permeability	-5.0e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	33.369%	???
VD	0.411	???
BBB Penetration	---	???
Fu	30.739%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	+++	???
Excretion
CL	1.449	???
T_1/2	0.007	???
Toxicity
hERG Blockers	--	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.37	???
IGC₅₀	1.528	???
LC₅₀FM	5.031	???
LC₅₀DM	5.828	???
Tox21 Pathway
NR-AR	---	???
NR-AR-LBD	---	???
NR-AhR	---	???
NR-Aromatase	---	???
NR-ER	---	???
NR-ER-LBD	---	???
NR-PPAR-gamma	---	???
SR-ARE	---	???
SR-ATAD5	---	???
SR-HSE	---	???
SR-MMP	---	???
SR-p53	---	???
Toxicophore Rules
Acute Toxicity Rule	0 alert(s)	???
Genotoxic Carcinogenicity Rule	0 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	4 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???