Pangu Molecule Optimizer: C6H13NO4S

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@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

Optimized 10

N[C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)C1c1ccccc1

C13H19NO4S

MolWeight

285.1

TPSA

106.94

logP

-0.13

QED

0.49

SAscore

4.08

Similarity

0.54

N[C@@H]1S[C@@H](CO)[C@H](O)[C@H](O)[C@H]1OC[C@@H]1C=C[C@@H](O)S1

C11H19NO5S2

MolWeight

309.07

TPSA

116.17

logP

-1.15

QED

0.4

SAscore

5.57

Similarity

0.48

N[C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OO[C@@H]1CC[C@@H](O)C1

C11H21NO6S

MolWeight

295.11

TPSA

125.4

logP

-0.95

QED

0.31

SAscore

5.03

Similarity

0.48

N[C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OSc1ccc(Cl)cc1

C13H18ClNO5S2

MolWeight

367.03

TPSA

116.17

logP

0.38

QED

0.48

SAscore

4.45

Similarity

0.47

C[C@H]1C[C@@H](O)S[C@@H]1NO[C@@H]1[C@@H](N)S[C@H](CO)[C@@H](O)[C@@H]1O

C11H22N2O5S2

MolWeight

326.1

TPSA

128.2

logP

-0.8

QED

0.34

SAscore

5.67

Similarity

0.47

N[C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1ON[C@H]1CC[C@H](O)CC1

C12H24N2O5S

MolWeight

308.14

TPSA

128.2

logP

-0.93

QED

0.34

SAscore

4.69

Similarity

0.46

N[C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1Oc1csc(Cl)c1

C10H14ClNO4S2

MolWeight

311.01

TPSA

95.94

logP

0.8

QED

0.64

SAscore

4.8

Similarity

0.45

N[C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1c1ccc(Cl)cc1Cl

C12H15Cl2NO3S

MolWeight

323.01

TPSA

86.71

logP

1.37

QED

0.66

SAscore

4.15

Similarity

0.44

N[C@H]1S[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1ON[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)S1

C12H24N2O7S2

MolWeight

372.1

TPSA

168.66

logP

-1.98

QED

0.23

SAscore

5.62

Similarity

0.43

N[C@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1Oc1cc(Cl)c(O)cc1Cl

C12H15Cl2NO5S

MolWeight

355.0

TPSA

116.17

logP

1.16

QED

0.54

SAscore

4.33

Similarity

0.43

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	195.24	???
Molecular Refractivity (MR)	44.461	???
Volume	166	???
Density	1.176	???
pKa	8.32	???
Check Acid	base	???
nHA	6	???
nHD	5	???
nRot	1	???
nRing	1	???
MaxRing	6	???
nHet	6	???
fChar	0	???
nRig	6	???
Flexibility	0.167	???
Stereo Centers	5	???
TPSA	106.94	???
logS	-0.296	???
logP	-2.538	???
Medicinal Chemistry
QED	0.316	???
SAscore	4.596	???
SCscore	2.599	???
Fsp³	1.0	???
NPscore	0.957	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Rejected	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	-0.473	???
MDCK Permeability	-5.2e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	+	???
F_20%	+++	???
F_30%	+++	???
Distribution
PPB	10.866%	???
VD	1.358	???
BBB Penetration	---	???
Fu	94.913%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	-	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.896	???
T_1/2	0.006	???
Toxicity
hERG Blockers	---	???
H-HT	++	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	---	???
Skin Sensitization	+	???
Carcinogencity	-	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.465	???
IGC₅₀	0.714	???
LC₅₀FM	3.515	???
LC₅₀DM	9.053	???
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	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	0 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	--	???
HIV inhibitor	---	???