Pangu Molecule Optimizer: C24H30N2O3S

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.

CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]21

Optimized 10

CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC3(O)CC(=O)c4ccccc4C3)C[C@H]21

C25H30N2O4S

MolWeight

454.19

TPSA

86.71

logP

2.84

QED

0.7

SAscore

4.08

Similarity

0.84

CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]2C1(C)C

C27H36N2O3S

MolWeight

468.24

TPSA

69.64

logP

4.11

QED

0.68

SAscore

4.12

Similarity

0.81

CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)C[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]21

C25H32N2O3S

MolWeight

440.21

TPSA

69.64

logP

3.37

QED

0.72

SAscore

3.98

Similarity

0.8

CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)CN(CC2(O)Cc3ccccc3C2)C[C@H]1O

C23H30N2O4S

MolWeight

430.19

TPSA

89.87

logP

2.38

QED

0.65

SAscore

3.75

Similarity

0.74

CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)CN(CC2(O)Cc3ccccc3C2)N1

C21H27N3O3S

MolWeight

401.18

TPSA

81.67

logP

2.27

QED

0.69

SAscore

3.55

Similarity

0.7

CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(Cc3ccccc3)C[C@H]21

C21H26N2O2S

MolWeight

370.17

TPSA

49.41

logP

3.23

QED

0.85

SAscore

3.32

Similarity

0.67

CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC3(O)CC=CC=CC3)C[C@H]21

C22H30N2O3S

MolWeight

402.2

TPSA

69.64

logP

2.74

QED

0.77

SAscore

4.23

Similarity

0.67

CC[C@@]1(c2cccc(NS(C)(=O)=O)c2)CC(=O)N(CC2(O)Cc3ccccc3C2)C1

C23H28N2O4S

MolWeight

428.18

TPSA

86.71

logP

2.37

QED

0.74

SAscore

3.43

Similarity

0.67

CC[C@@]1(c2cccc(-n3cnnn3)c2)[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]21

C24H27N5O

MolWeight

401.22

TPSA

67.07

logP

3.02

QED

0.71

SAscore

4.0

Similarity

0.66

CC[N+]1(c2cccc(NS(C)(=O)=O)c2)[C@H]2CN(CC3(O)Cc4ccccc4C3)C[C@H]2S1(=O)=O

C23H30N3O5S2+

MolWeight

492.16

TPSA

103.78

logP

1.84

QED

0.59

SAscore

4.57

Similarity

0.65

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	426.58	???
Molecular Refractivity (MR)	119.097	???
Volume	392	???
Density	1.088	???
pKa	8.097	???
Check Acid	base	???
nHA	4	???
nHD	2	???
nRot	6	???
nRing	5	???
MaxRing	9	???
nHet	6	???
fChar	0	???
nRig	25	???
Flexibility	0.24	???
Stereo Centers	3	???
TPSA	69.64	???
logS	-4.116	???
logP	2.797	???
Medicinal Chemistry
QED	0.745	???
SAscore	3.871	???
SCscore	4.463	???
Fsp³	0.5	???
NPscore	-0.297	???
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	1.38	???
MDCK Permeability	9.8e-06	???
Pgp-inhibitor	+++	???
Pgp-substrate	++	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	88.152%	???
VD	3.261	???
BBB Penetration	+++	???
Fu	43.034%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	-	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	--	???
CYP3A4 substrate	+++	???
Excretion
CL	1.413	???
T_1/2	0.071	???
Toxicity
hERG Blockers	+++	???
H-HT	-	???
DILI	---	???
AMES Toxicity	---	???
FDAMDD	+++	???
Skin Sensitization	--	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	0.994	???
IGC₅₀	1.135	???
LC₅₀FM	6.173	???
LC₅₀DM	7.681	???
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	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	1 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???