Pangu Molecule Optimizer: C18H22N2O2S2

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.

CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2

Optimized 10

C16H18N2O2S2

MolWeight

334.08

TPSA

49.41

logP

3.09

QED

0.91

SAscore

2.37

Similarity

0.86

CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC[C@@H]2C

C20H26N2O2S2

MolWeight

390.14

TPSA

49.41

logP

4.5

QED

0.7

SAscore

3.09

Similarity

0.76

CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2=O

C18H20N2O3S2

MolWeight

376.09

TPSA

66.48

logP

3.3

QED

0.86

SAscore

2.55

Similarity

0.75

CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CS(=O)(=O)CC2

C17H20N2O4S3

MolWeight

412.06

TPSA

83.55

logP

2.21

QED

0.82

SAscore

2.82

Similarity

0.73

CCN(CC)C(=O)c1c(NC(=O)c2cccs2)[nH]c2c1CCCC2

C18H23N3O2S

MolWeight

345.15

TPSA

65.2

logP

2.85

QED

0.87

SAscore

2.7

Similarity

0.72

CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC(=O)N2

C18H21N3O3S2

MolWeight

391.1

TPSA

78.51

logP

3.42

QED

0.81

SAscore

2.77

Similarity

0.72

CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCS2(=O)=O

C17H20N2O4S3

MolWeight

412.06

TPSA

83.55

logP

2.16

QED

0.82

SAscore

2.96

Similarity

0.71

CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CN(C(N)=O)CC2

C18H22N4O3S2

MolWeight

406.11

TPSA

95.74

logP

2.32

QED

0.8

SAscore

2.65

Similarity

0.7

CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC(=O)NC2=O

C19H21N3O4S2

MolWeight

419.1

TPSA

95.58

logP

2.35

QED

0.73

SAscore

2.73

Similarity

0.68

CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1C[C@@H]1CCC[C@H]21

C20H24N2O2S2

MolWeight

388.13

TPSA

49.41

logP

4.19

QED

0.78

SAscore

3.48

Similarity

0.67

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	362.52	???
Molecular Refractivity (MR)	100.485	???
Volume	320	???
Density	1.133	???
pKa	5.698	???
Check Acid	base	???
nHA	4	???
nHD	1	???
nRot	5	???
nRing	3	???
MaxRing	9	???
nHet	6	???
fChar	0	???
nRig	17	???
Flexibility	0.294	???
Stereo Centers	0	???
TPSA	49.41	???
logS	-4.616	???
logP	4.423	???
Medicinal Chemistry
QED	0.856	???
SAscore	2.336	???
SCscore	3.42	???
Fsp³	0.444	???
NPscore	-2.568	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
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	1.191	???
MDCK Permeability	1.0e-05	???
Pgp-inhibitor	+++	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	96.407%	???
VD	1.52	???
BBB Penetration	+++	???
Fu	0.000%	???
Metabolism
CYP1A2 inhibitor	+++	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	+++	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	--	???
Excretion
CL	1.23	???
T_1/2	0.019	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	-	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	---	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.589	???
IGC₅₀	1.597	???
LC₅₀FM	5.272	???
LC₅₀DM	7.842	???
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	4 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???