Pangu Molecule Optimizer: C21H24N4O3S

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.

Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](Cn1ccnc1)C(=O)OCC(C)C

Optimized 10

Cc1nc(-c2cccnc2)sc1C(=O)N[C@@H](Cn1ccnc1)C(=O)OCC(C)C

C20H23N5O3S

MolWeight

413.5

TPSA

99.0

logP

2.71

QED

0.57

SAscore

3.1

Similarity

0.8

Cc1nn(-c2ccccc2)c(C)c1C(=O)N[C@@H](Cn1ccnc1)C(=O)CC(C)C

C22H27N5O2

MolWeight

393.49

TPSA

81.81

logP

3.1

QED

0.64

SAscore

3.02

Similarity

0.55

Cc1nc(-c2ccccc2)sc1C(=O)OC(Cn1ccnc1)c1ccccc1

C22H19N3O2S

MolWeight

389.48

TPSA

57.01

logP

4.91

QED

0.44

SAscore

2.76

Similarity

0.52

Cc1nc(C(=O)N[C@@H](Cn2ccnc2)C(=O)c2ccccc2Br)sc1C

C18H17BrN4O2S

MolWeight

433.33

TPSA

76.88

logP

3.4

QED

0.6

SAscore

3.19

Similarity

0.5

Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](C(=O)n1cccc1C)C(C)(C)C

C22H25N3O2S

MolWeight

395.53

TPSA

63.99

logP

4.71

QED

0.7

SAscore

3.01

Similarity

0.5

CCOC(=O)[C@H](Cn1ccnc1)NC(=O)c1scc(C)c1-n1c(C)cccc1=O

C20H22N4O4S

MolWeight

414.49

TPSA

95.22

logP

2.07

QED

0.6

SAscore

3.35

Similarity

0.5

CCN(Cc1ccc(C)s1)C(=O)CN[C@@H](Cn1ccnc1)C(=O)OCC(C)C

C20H30N4O3S

MolWeight

406.55

TPSA

76.46

logP

2.46

QED

0.58

SAscore

3.23

Similarity

0.48

COC(=O)[C@H](Cn1ccnc1)NC(=O)CSC(=NOC(C)C)c1ccccc1

C19H24N4O4S

MolWeight

404.49

TPSA

94.81

logP

2.06

QED

0.3

SAscore

3.39

Similarity

0.48

CCCOC(=O)[C@H](Cn1ccnc1)N1C(=O)C(c2ccccc2)=C1NC(C)(C)C

C22H28N4O3

MolWeight

396.49

TPSA

76.46

logP

2.8

QED

0.69

SAscore

3.43

Similarity

0.44

Cc1nc(-c2ccccc2)sc1C(=O)N(C)[C@H](C(=O)N(C)C)c1cnccn1

C20H21N5O2S

MolWeight

395.49

TPSA

79.29

logP

2.81

QED

0.66

SAscore

3.06

Similarity

0.44

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	412.52	???
Molecular Refractivity (MR)	111.565	???
Volume	372	???
Density	1.109	???
pKa	5.064	???
Check Acid	base	???
nHA	7	???
nHD	1	???
nRot	8	???
nRing	3	???
MaxRing	6	???
nHet	8	???
fChar	0	???
nRig	18	???
Flexibility	0.444	???
Stereo Centers	1	???
TPSA	86.11	???
logS	-3.65	???
logP	3.313	???
Medicinal Chemistry
QED	0.574	???
SAscore	2.943	???
SCscore	4.38	???
Fsp³	0.333	???
NPscore	-1.606	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
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	0.709	???
MDCK Permeability	1.1e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	100.000%	???
VD	0.566	???
BBB Penetration	--	???
Fu	8.871%	???
Metabolism
CYP1A2 inhibitor	++	???
CYP1A2 substrate	--	???
CYP2C9 inhibitor	+++	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	+	???
Excretion
CL	0.956	???
T_1/2	0.786	???
Toxicity
hERG Blockers	+	???
H-HT	+	???
DILI	--	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.382	???
IGC₅₀	1.833	???
LC₅₀FM	5.751	???
LC₅₀DM	7.741	???
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	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	--	???