Pangu Molecule Optimizer: C10H17NO4S

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.

CCCC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1

Optimized 10

CCCC1=N[C@@H]2[CH][C@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1

C11H18NO4S

MolWeight

260.1

TPSA

82.28

logP

-0.39

QED

0.66

SAscore

4.89

Similarity

0.69

CCCC1=N[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)O)S1

C11H17NO6S

MolWeight

291.08

TPSA

108.58

logP

0.51

QED

0.64

SAscore

4.47

Similarity

0.68

CCCC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)SC(=C2CCC2)S1

C15H23NO4S2

MolWeight

345.11

TPSA

82.28

logP

2.74

QED

0.72

SAscore

4.67

Similarity

0.67

CCCC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)SC(C(C)C)=C1

C15H25NO4S

MolWeight

315.15

TPSA

82.28

logP

2.09

QED

0.73

SAscore

4.65

Similarity

0.63

CCCC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)SC(C2CC2)=C1Cl

C15H22ClNO4S

MolWeight

347.1

TPSA

82.28

logP

2.24

QED

0.72

SAscore

4.6

Similarity

0.6

CCCC1=N[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2SC(CCN(C)CC)=N1

C16H29N3O4S

MolWeight

359.19

TPSA

97.88

logP

1.32

QED

0.61

SAscore

4.65

Similarity

0.59

CCCC1=N[C@H]2[C@@H](S1)S[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[C@@H]2CCC

C16H27NO4S2

MolWeight

361.14

TPSA

82.28

logP

1.99

QED

0.69

SAscore

5.19

Similarity

0.59

CC1C=C2S[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C2C1

C12H17NO4S

MolWeight

271.09

TPSA

82.28

logP

0.72

QED

0.62

SAscore

4.98

Similarity

0.54

CCCC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2c2ccc(SC(C)C)s2)S1

C17H25NO3S3

MolWeight

387.1

TPSA

62.05

logP

3.26

QED

0.73

SAscore

4.82

Similarity

0.52

CCCC1=N[C@@H]2[C@H](Oc3ccc(CC)c(Cl)c3)[C@H](O)[C@@H](CO)O[C@@H]2S1

C18H24ClNO4S

MolWeight

385.11

TPSA

71.28

logP

3.64

QED

0.79

SAscore

4.23

Similarity

0.5

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	247.32	???
Molecular Refractivity (MR)	61.482	???
Volume	216	???
Density	1.145	???
pKa	8.432	???
Check Acid	base	???
nHA	6	???
nHD	3	???
nRot	3	???
nRing	2	???
MaxRing	9	???
nHet	6	???
fChar	0	???
nRig	10	???
Flexibility	0.3	???
Stereo Centers	5	???
TPSA	82.28	???
logS	-0.333	???
logP	-0.261	???
Medicinal Chemistry
QED	0.64	???
SAscore	4.332	???
SCscore	2.804	???
Fsp³	0.9	???
NPscore	0.826	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
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	0.401	???
MDCK Permeability	-3.0e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+++	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	47.006%	???
VD	1.67	???
BBB Penetration	+	???
Fu	43.727%	???
Metabolism
CYP1A2 inhibitor	-	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	1.428	???
T_1/2	0.196	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	++	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	--	???
Environmental Toxicity
Bioconcentration Factors	0.32	???
IGC₅₀	-0.464	???
LC₅₀FM	3.51	???
LC₅₀DM	10.331	???
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	0 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	1 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???