Pangu Molecule Optimizer: C19H21N3O3S

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.

CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2

Optimized 10

C19H21N3O3S

MolWeight

371.13

TPSA

82.27

logP

2.46

QED

0.81

SAscore

2.78

Similarity

1.0

CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)NC2=O

C20H21N3O4S

MolWeight

399.13

TPSA

99.34

logP

2.2

QED

0.61

SAscore

2.84

Similarity

0.82

CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)NC2

C20H23N3O3S

MolWeight

385.15

TPSA

82.27

logP

2.43

QED

0.8

SAscore

2.97

Similarity

0.8

CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)CCN2

C21H25N3O3S

MolWeight

399.16

TPSA

82.27

logP

2.29

QED

0.78

SAscore

3.02

Similarity

0.79

CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)Nc1ccccc1-2

C25H25N3O3S

MolWeight

447.16

TPSA

82.27

logP

3.78

QED

0.59

SAscore

2.8

Similarity

0.76

CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)NCCC3)C(=O)N2

C18H20N4O3S

MolWeight

372.13

TPSA

94.3

logP

1.73

QED

0.72

SAscore

3.05

Similarity

0.76

CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)O2

C19H20N2O4S

MolWeight

372.11

TPSA

79.47

logP

2.63

QED

0.51

SAscore

2.89

Similarity

0.76

C19H20N2O4S

MolWeight

372.11

TPSA

79.47

logP

2.74

QED

0.51

SAscore

2.89

Similarity

0.76

CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)C=C2

C21H22N2O3S

MolWeight

382.14

TPSA

70.24

logP

2.71

QED

0.83

SAscore

2.97

Similarity

0.73

CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N(C1CCC1)N2

C23H28N4O3S

MolWeight

440.19

TPSA

85.51

logP

3.13

QED

0.71

SAscore

3.16

Similarity

0.72

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	371.46	???
Molecular Refractivity (MR)	101.25	???
Volume	325	???
Density	1.143	???
pKa	7.207	???
Check Acid	base	???
nHA	3	???
nHD	2	???
nRot	3	???
nRing	4	???
MaxRing	9	???
nHet	7	???
fChar	0	???
nRig	24	???
Flexibility	0.125	???
Stereo Centers	0	???
TPSA	82.27	???
logS	-3.403	???
logP	2.637	???
Medicinal Chemistry
QED	0.814	???
SAscore	2.782	???
SCscore	4.253	???
Fsp³	0.316	???
NPscore	-1.287	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	1.023	???
MDCK Permeability	5.4e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	82.991%	???
VD	0.527	???
BBB Penetration	-	???
Fu	11.389%	???
Metabolism
CYP1A2 inhibitor	++	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	+++	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	+	???
Excretion
CL	0.808	???
T_1/2	0.02	???
Toxicity
hERG Blockers	+	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.928	???
IGC₅₀	1.178	???
LC₅₀FM	4.734	???
LC₅₀DM	8.18	???
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	1 alert(s)	???
NonGenotoxic Carcinogenicity Rule	0 alert(s)	???
Skin Sensitization Rule	5 alert(s)	???
Aquatic Toxicity Rule	2 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???