Pangu Molecule Optimizer: C10H9ClN4S

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.

N#C/N=C1\SCCN1Cc1ccc(Cl)nc1

$N#C/N=C1\SCCN1Cc1ccc(Cl)nc1$

Optimized 10

$N#C/N=C1\SCCN1Cc1ccc(-c2ccc(Cl)nc2)nc1$

C15H12ClN5S

MolWeight

329.05

TPSA

65.17

logP

2.92

QED

0.64

SAscore

2.91

Similarity

0.72

$N#C/N=C1\SCCN1Cc1ccc(Cl)cc1$

C11H10ClN3S

MolWeight

251.03

TPSA

39.39

logP

2.39

QED

0.76

SAscore

2.66

Similarity

0.67

$N#C/N=C1\SCCN1Cc1ccc(-n2ccnc2)nc1$

C13H12N6S

MolWeight

284.08

TPSA

70.1

logP

1.35

QED

0.8

SAscore

3.06

Similarity

0.62

$N#C/N=C1\SCCN1Cc1cccnc1Nc1ccc(Cl)nc1$

C15H13ClN6S

MolWeight

344.06

TPSA

77.2

logP

3.17

QED

0.68

SAscore

3.0

Similarity

0.57

$N#C/N=C1\SCCN1Cc1ccc(Cl)nc1Sc1ccc(Cl)nc1$

C15H11Cl2N5S2

MolWeight

394.98

TPSA

65.17

logP

4.26

QED

0.57

SAscore

3.31

Similarity

0.55

$N#C/N=C1\SCCN1Cc1ccc(-c2cccnc2)c(Cl)c1$

C16H13ClN4S

MolWeight

328.05

TPSA

52.28

logP

3.06

QED

0.8

SAscore

2.75

Similarity

0.55

$N#C/N=C1\SCCN1Cc1ccc2ncc(Cl)cc2c1[O-]$

C14H10ClN4OS-

MolWeight

317.03

TPSA

75.34

logP

2.05

QED

0.79

SAscore

3.46

Similarity

0.54

$N#C/N=C1\SCCN1Cc1ccc(Cl)nc1-n1cc(Cl)cn1$

C13H10Cl2N6S

MolWeight

352.01

TPSA

70.1

logP

2.7

QED

0.63

SAscore

3.34

Similarity

0.54

$N#C/N=C1\SCCN1OC(O)C=Nc1ccc(Cl)nc1$

C11H10ClN5O2S

MolWeight

311.02

TPSA

94.1

logP

1.29

QED

0.39

SAscore

4.45

Similarity

0.51

$N#C/N=C1\SCCN1Cc1ccc(Cl)nc1OC1N=CCN1Cc1ccc(Cl)nc1$

C19H17Cl2N7OS

MolWeight

461.06

TPSA

90.0

logP

3.68

QED

0.48

SAscore

4.16

Similarity

0.51

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	252.73	???
Molecular Refractivity (MR)	65.163	???
Volume	207	???
Density	1.221	???
pKa	8.033	???
Check Acid	base	???
nHA	4	???
nHD	0	???
nRot	2	???
nRing	2	???
MaxRing	6	???
nHet	6	???
fChar	0	???
nRig	13	???
Flexibility	0.154	???
Stereo Centers	0	???
TPSA	52.28	???
logS	-3.054	???
logP	2.121	???
Medicinal Chemistry
QED	0.598	???
SAscore	3.026	???
SCscore	3.172	???
Fsp³	0.3	???
NPscore	-1.912	???
Lipinski Rule	Accepted	???
Pfizer Rule	Rejected	???
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	0.869	???
MDCK Permeability	-1.5e-06	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	62.648%	???
VD	1.233	???
BBB Penetration	+	???
Fu	55.624%	???
Metabolism
CYP1A2 inhibitor	+++	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	--	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	-	???
CYP3A4 substrate	--	???
Excretion
CL	0.938	???
T_1/2	0.001	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	++	???
Carcinogencity	++	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.137	???
IGC₅₀	0.948	???
LC₅₀FM	4.466	???
LC₅₀DM	10.364	???
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	2 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???