Pangu Molecule Optimizer: C14H23N3O6S

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.

C=C(C)[C@@H](N=C(O)C(CS)N=C(O)CCCC(N)C(=O)O)C(=O)O

Optimized 10

C=C(C)[C@@H](N=C(O)C(CS)N=C(O)CCCC(N)C(=O)O)C1=CC=CC1

C18H27N3O4S

MolWeight

381.17

TPSA

128.5

logP

2.46

QED

0.16

SAscore

4.87

Similarity

0.63

C=C(C)[C@@H](N=C(O)C(CS)N=C(O)CCCC1(N)CCC1)C(=O)O

C16H27N3O4S

MolWeight

357.17

TPSA

128.5

logP

2.29

QED

0.18

SAscore

4.66

Similarity

0.62

C=C(C)[C@@H](N=C(O)C(CS)N=C(O)CCCC(=O)N1CCOCC1=O)C(=O)O

C17H25N3O7S

MolWeight

415.14

TPSA

149.09

logP

0.68

QED

0.18

SAscore

4.49

Similarity

0.57

C=C(C)[C@@H](N=C(O)C(CS)N=C(O)CCCC(=O)NC(C(=O)O)c1ccccc1)C(=O)O

C21H27N3O7S

MolWeight

465.16

TPSA

168.88

logP

1.82

QED

0.11

SAscore

4.26

Similarity

0.57

C=C(C)[C@@H](N=C(O)C(CS)N=C(O)CCCc1c#cccc1)C(=O)O

C18H22N2O4S

MolWeight

362.13

TPSA

102.48

logP

1.5

QED

0.22

SAscore

5.36

Similarity

0.57

C=C(C)[C@@H](N=C(O)C(CS)N=C(O)CC1CCCC(N)C1)C(=O)O

C16H27N3O4S

MolWeight

357.17

TPSA

128.5

logP

2.24

QED

0.2

SAscore

4.92

Similarity

0.5

C=C(C)[C@@H](N=C(O)C(CS)N=C(O)C1CCc2ccc(N)cc21)C(=O)O

C18H23N3O4S

MolWeight

377.14

TPSA

128.5

logP

2.36

QED

0.16

SAscore

4.65

Similarity

0.42

C=C(C)[C@@H](N=C(O)C(N)CCCc1cccs1)C(=O)O

C14H20N2O3S

MolWeight

296.12

TPSA

95.91

logP

2.31

QED

0.39

SAscore

3.86

Similarity

0.41

C=C(C)[C@@H](N=C(O)C(CS)C[SH]1CCCC(N)=C1C(=O)O)C(=O)O

C15H24N2O5S2

MolWeight

376.11

TPSA

133.21

logP

0.74

QED

0.16

SAscore

5.54

Similarity

0.4

C=C(C)[C@@H](NC(=O)C(CS)N=C(O)CCCC1=CC2=C(CC2)C1)C(=O)O

C19H26N2O4S

MolWeight

378.16

TPSA

98.99

logP

2.36

QED

0.2

SAscore

4.66

Similarity

0.39

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	361.42	???
Molecular Refractivity (MR)	93.469	???
Volume	324	???
Density	1.115	???
pKa	7.544	???
Check Acid	acid	???
nHA	6	???
nHD	6	???
nRot	11	???
nRing	0	???
MaxRing	0	???
nHet	10	???
fChar	0	???
nRig	5	???
Flexibility	2.2	???
Stereo Centers	3	???
TPSA	165.8	???
logS	-2.205	???
logP	0.809	???
Medicinal Chemistry
QED	0.137	???
SAscore	4.641	???
SCscore	3.41	???
Fsp³	0.571	???
NPscore	0.814	???
Lipinski Rule	Rejected	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.152	???
MDCK Permeability	-2.7e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+	???
F_20%	-	???
F_30%	-	???
Distribution
PPB	65.204%	???
VD	0.323	???
BBB Penetration	---	???
Fu	59.513%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	---	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.347	???
T_1/2	0.999	???
Toxicity
hERG Blockers	++	???
H-HT	+	???
DILI	---	???
AMES Toxicity	+++	???
FDAMDD	+++	???
Skin Sensitization	+	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.271	???
IGC₅₀	1.883	???
LC₅₀FM	5.157	???
LC₅₀DM	7.488	???
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	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???