Pangu Molecule Optimizer: C17H24ClN3O5S2

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@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O

Optimized 10

C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2cccs2)C1=O

C17H25N3O5S2

MolWeight

415.12

TPSA

96.02

logP

-0.01

QED

0.68

SAscore

3.4

Similarity

0.77

C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)Cc2ccsc2)C1=O

C16H23N3O5S2

MolWeight

401.11

TPSA

96.02

logP

0.29

QED

0.72

SAscore

3.45

Similarity

0.66

C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N=C(O)CCc2ccc(Cl)s2)C1=O

C18H24ClN3O4S

MolWeight

413.12

TPSA

82.44

logP

1.96

QED

0.57

SAscore

3.77

Similarity

0.66

C[C@@H](C(=O)N(C)C)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O

C15H22ClN3O4S2

MolWeight

407.07

TPSA

86.79

logP

1.08

QED

0.73

SAscore

3.54

Similarity

0.65

C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)c(Cl)c2)CC1=O

C20H27Cl2N3O5S

MolWeight

491.1

TPSA

96.02

logP

1.27

QED

0.63

SAscore

3.35

Similarity

0.59

C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](N=[SH](=O)CCc2ccc(Cl)s2)C1

C17H26ClN3O3S2

MolWeight

419.11

TPSA

62.21

logP

2.1

QED

0.72

SAscore

4.31

Similarity

0.55

C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](CCc2ccc(Cl)cc2)C1=O

C19H25ClN2O3

MolWeight

364.16

TPSA

49.85

logP

1.93

QED

0.81

SAscore

3.06

Similarity

0.54

C13H19ClN2O2S

MolWeight

302.09

TPSA

41.57

logP

1.73

QED

0.9

SAscore

2.75

Similarity

0.53

C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)c(Cl)c2)[C@H]1C

C20H29Cl2N3O4S

MolWeight

477.13

TPSA

78.95

logP

2.19

QED

0.65

SAscore

3.65

Similarity

0.53

C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](CCc2cccs2)C1=O

C17H24N2O3S

MolWeight

336.15

TPSA

49.85

logP

1.37

QED

0.82

SAscore

3.28

Similarity

0.53

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	449.98	???
Molecular Refractivity (MR)	106.934	???
Volume	371	???
Density	1.213	???
pKa	5.881	???
Check Acid	base	???
nHA	6	???
nHD	1	???
nRot	7	???
nRing	3	???
MaxRing	6	???
nHet	11	???
fChar	0	???
nRig	20	???
Flexibility	0.35	???
Stereo Centers	2	???
TPSA	96.02	???
logS	-3.098	???
logP	0.712	???
Medicinal Chemistry
QED	0.661	???
SAscore	3.484	???
SCscore	4.67	???
Fsp³	0.647	???
NPscore	-1.804	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
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	0.696	???
MDCK Permeability	8.7e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	70.671%	???
VD	0.462	???
BBB Penetration	-	???
Fu	45.233%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	-	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	++	???
CYP3A4 substrate	-	???
Excretion
CL	1.076	???
T_1/2	0.714	???
Toxicity
hERG Blockers	+++	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.486	???
IGC₅₀	1.403	???
LC₅₀FM	5.279	???
LC₅₀DM	6.801	???
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	1 alert(s)	???
NonBiodegradable Rule	2 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???