Pangu Molecule Optimizer: C21H18N4OS

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.

Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1

Optimized 10

Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC(=O)N5)n2)cn1

C21H19N5OS

MolWeight

389.13

TPSA

78.94

logP

3.58

QED

0.44

SAscore

3.56

Similarity

0.81

Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NCNC5=O)n2)cn1

C19H14N4OS

MolWeight

346.09

TPSA

66.91

logP

3.46

QED

0.55

SAscore

2.92

Similarity

0.8

Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC(=O)c3cn(C)nc3-5)n2)cn1

C25H22N6OS

MolWeight

454.16

TPSA

84.73

logP

3.79

QED

0.38

SAscore

4.09

Similarity

0.78

Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC(=O)NC5)n2)cn1

C22H21N5OS

MolWeight

403.15

TPSA

78.94

logP

3.18

QED

0.44

SAscore

4.01

Similarity

0.78

Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC(=O)[C@@H](C)NC5=O)n2)cn1

C21H16N4O2S

MolWeight

388.1

TPSA

83.98

logP

3.33

QED

0.52

SAscore

3.3

Similarity

0.78

Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](N(C)C)C5=O)n2)cn1

C22H20N4OS

MolWeight

388.14

TPSA

58.12

logP

3.46

QED

0.55

SAscore

3.47

Similarity

0.76

Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5)n2)cn1

C21H20N4S

MolWeight

360.14

TPSA

49.84

logP

4.2

QED

0.52

SAscore

3.43

Similarity

0.75

Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@H]5C)n2)cn1

C20H17N3S

MolWeight

331.11

TPSA

37.81

logP

4.54

QED

0.51

SAscore

3.32

Similarity

0.74

Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC(=O)NC[C@H]5C)n2)cn1

C21H18N4OS

MolWeight

374.12

TPSA

66.91

logP

4.06

QED

0.49

SAscore

3.46

Similarity

0.73

Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)c(=O)[nH]1

C21H18N4O2S

MolWeight

390.12

TPSA

86.88

logP

2.82

QED

0.46

SAscore

3.56

Similarity

0.7

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	374.12	???
Molecular Refractivity (MR)	110.51	???
Volume	373.91	???
Density	1.0	???
Check Acid	base	???
nHA	5	???
nHD	2	???
nRot	1	???
nRing	5	???
MaxRing	18	???
nHet	6	???
fChar	0	???
nRig	28	???
Flexibility	0.04	???
Stereo Centers	1	???
TPSA	66.91	???
logS	-5.601	???
logP	3.556	???
Medicinal Chemistry
QED	0.52	???
SAscore	3.35	???
SCscore	4.703	???
Fsp³	0.19	???
NPscore	-0.72	???
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	0.534	???
MDCK Permeability	0.0	???
Pgp-inhibitor	---	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	92.001%	???
VD	3.07	???
BBB Penetration	---	???
Fu	7.513%	???
Metabolism
CYP1A2 inhibitor	+++	???
CYP1A2 substrate	+++	???
CYP2C9 inhibitor	+++	???
CYP2C9 substrate	+++	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	---	???
Excretion
CL	8.02	???
T_1/2	0.973	???
Toxicity
hERG Blockers	---	???
H-HT	+++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.285	???
IGC₅₀	1.99	???
LC₅₀FM	6.454	???
LC₅₀DM	5.783	???
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	4 alert(s)	???
NonGenotoxic Carcinogenicity Rule	1 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???