Pangu Molecule Optimizer: C29H35N2O4S+

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.

Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[N@@H+](C[C@H](O)COc2ccccc2)C2CC2)c1

Optimized 10

C=CC(C[C@H](O)COc1ccccc1)C(=O)N1CCc2sccc2[C@@H]1COC1C=CC=CC1

C27H31NO4S

MolWeight

465.2

TPSA

59.0

logP

4.91

QED

0.52

SAscore

4.31

Similarity

0.5

Cc1cccc(OC[C@H]2CCCN2C(=O)CS[C@@H](O)Cc2ccccc2)c1

C22H27NO3S

MolWeight

385.17

TPSA

49.77

logP

3.83

QED

0.7

SAscore

3.09

Similarity

0.44

O=C(C(CCCO)c1ccccc1)N1CCc2sccc2[C@@H]1COC1=CCC=CC=C1

C26H29NO3S

MolWeight

435.19

TPSA

49.77

logP

5.66

QED

0.62

SAscore

3.79

Similarity

0.43

Cc1cccc(OC[C@H]2CCCN2C(=O)CN(Cc2ccccc2CO)C2CC2)c1

C25H32N2O3

MolWeight

408.24

TPSA

53.01

logP

3.6

QED

0.69

SAscore

2.82

Similarity

0.42

Cc1cccc(OC[C@H]2CCCN2C(=O)CS(=O)(=O)CCN(C)c2ccccc2)c1

C23H30N2O4S

MolWeight

430.19

TPSA

66.92

logP

2.94

QED

0.61

SAscore

2.88

Similarity

0.4

Cc1cccc(OC[C@H]2c3ccsc3C(=O)N2C[C@H](O)CC2CC2C)c1

C21H25NO3S

MolWeight

371.16

TPSA

49.77

logP

3.57

QED

0.8

SAscore

3.96

Similarity

0.39

CC=CC=CCOC[C@H]1c2ccsc2CCN1C(=O)C(O)Cc1ccccc1

C23H27NO3S

MolWeight

397.17

TPSA

49.77

logP

3.45

QED

0.54

SAscore

3.59

Similarity

0.39

O=C(C(C[C@H](O)CO)C1CC1)N1CCc2sccc2[C@@H]1COC1=CCC=CC=C1

C23H29NO4S

MolWeight

415.18

TPSA

70.0

logP

3.45

QED

0.68

SAscore

4.3

Similarity

0.38

Cc1cccc(OC[C@H]2CCCN2C(=O)C[C@H](O)C2=CC=CC2)c1

C20H25NO3

MolWeight

327.18

TPSA

49.77

logP

3.49

QED

0.87

SAscore

3.44

Similarity

0.36

C=CCC(C[C@H](O)COc1ccccc1)C(=O)N1CCC[C@@H]1COC1C=CC=CC1

C25H33NO4

MolWeight

411.24

TPSA

59.0

logP

4.4

QED

0.56

SAscore

4.05

Similarity

0.35

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	507.68	???
Molecular Refractivity (MR)	140.814	???
Volume	467	???
Density	1.087	???
pKa	7.702	???
Check Acid	acid	???
nHA	5	???
nHD	2	???
nRot	11	???
nRing	5	???
MaxRing	9	???
nHet	7	???
fChar	1	???
nRig	26	???
Flexibility	0.423	???
Stereo Centers	3	???
TPSA	63.44	???
logS	-4.276	???
logP	3.049	???
Medicinal Chemistry
QED	0.419	???
SAscore	4.152	???
SCscore	4.427	???
Fsp³	0.414	???
NPscore	-0.965	???
Lipinski Rule	Rejected	???
Pfizer Rule	Rejected	???
GSK Rule	Rejected	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	2 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.476	???
MDCK Permeability	-2.2e-05	???
Pgp-inhibitor	+	???
Pgp-substrate	+++	???
HIA	+++	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	91.144%	???
VD	1.137	???
BBB Penetration	---	???
Fu	41.285%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	++	???
CYP2C9 substrate	++	???
CYP3A4 inhibitor	+++	???
CYP3A4 substrate	+++	???
Excretion
CL	1.445	???
T_1/2	0.953	???
Toxicity
hERG Blockers	+++	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	--	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	1.306	???
IGC₅₀	1.801	???
LC₅₀FM	6.041	???
LC₅₀DM	6.849	???
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	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	++	???
HIV inhibitor	---	???