Pangu Molecule Optimizer: C10H14N4O5S

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(Cn1ccnn1)([C@@H](N/C=C/C=O)C(=O)O)[SH](=O)=O

Optimized 10

CC(Cn1ccnn1)(C1CC1)[C@@H](N/C=C/C=O)C(=O)O

C13H18N4O3

MolWeight

278.14

TPSA

97.11

logP

0.33

QED

0.53

SAscore

4.34

Similarity

0.65

CC(Cn1ccnn1)([C@@H](N/C=C/C=O)C(=O)O)[SH]1(=O)CC=CNC1

C14H21N5O4S

MolWeight

355.13

TPSA

126.21

logP

-1.72

QED

0.26

SAscore

5.39

Similarity

0.57

CC(Cn1ccnn1)(c1ccccc1)[C@@H](N/C=C/C=O)C(=O)O

C16H18N4O3

MolWeight

314.14

TPSA

97.11

logP

0.32

QED

0.56

SAscore

3.89

Similarity

0.57

CC(/C=C/c1ccsc1)(Cn1ccnn1)[C@@H](N/C=C/C=O)C(=O)O

C16H18N4O3S

MolWeight

346.11

TPSA

97.11

logP

0.92

QED

0.53

SAscore

4.43

Similarity

0.54

CC(Cn1ccnn1)([C@@H](N/C=C/C=O)C(=O)O)S(=O)(=O)c1ccc(Br)cc1

C16H17BrN4O5S

MolWeight

456.01

TPSA

131.25

logP

0.47

QED

0.42

SAscore

4.08

Similarity

0.54

CC(Cn1ccnn1)([C@@H](N[C@H](C=CC=O)C(=O)O)c1ccccc1)[SH](=O)=O

C17H20N4O5S

MolWeight

392.12

TPSA

131.25

logP

-0.06

QED

0.3

SAscore

4.62

Similarity

0.54

$CC(Cn1ccnn1)(/C(=C\Cl)c1ccco1)[C@@H](N/C=C/C=O)C(=O)O$

C16H17ClN4O4

MolWeight

364.09

TPSA

110.25

logP

0.63

QED

0.52

SAscore

4.5

Similarity

0.53

CC(Cn1ccnn1)([C@@H](N/C=C/Cl)C(NC1=C(C(=O)O)C1)C(=O)O)[SH](=O)=O

C14H18ClN5O6S

MolWeight

419.07

TPSA

163.51

logP

-0.5

QED

0.28

SAscore

5.25

Similarity

0.49

CC(C)C1=CC(=CSC(C)(Cn2ccnn2)[C@@H](N/C=C/C=O)C(=O)O)C=CS1

C19H24N4O3S2

MolWeight

420.13

TPSA

97.11

logP

2.71

QED

0.44

SAscore

5.08

Similarity

0.48

CC(Cn1ccnn1)([C@@H](Nc1ccc(C=O)cc1)C(=O)OCC=O)[SH](=O)=O

C16H18N4O6S

MolWeight

394.09

TPSA

137.32

logP

-0.55

QED

0.32

SAscore

4.28

Similarity

0.45

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	302.31	???
Molecular Refractivity (MR)	68.505	???
Volume	247	???
Density	1.224	???
pKa	7.128	???
Check Acid	acid	???
nHA	8	???
nHD	3	???
nRot	8	???
nRing	1	???
MaxRing	5	???
nHet	10	???
fChar	0	???
nRig	10	???
Flexibility	0.8	???
Stereo Centers	2	???
TPSA	131.25	???
logS	-1.868	???
logP	-1.596	???
Medicinal Chemistry
QED	0.297	???
SAscore	4.815	???
SCscore	3.3	???
Fsp³	0.4	???
NPscore	-0.502	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	5 alert(s)	???
BMS Rule	1 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.008	???
MDCK Permeability	-3.7e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	---	???
HIA	---	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	39.024%	???
VD	0.268	???
BBB Penetration	---	???
Fu	88.543%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.337	???
T_1/2	0.493	???
Toxicity
hERG Blockers	---	???
H-HT	+	???
DILI	+++	???
AMES Toxicity	---	???
FDAMDD	--	???
Skin Sensitization	++	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.165	???
IGC₅₀	2.262	???
LC₅₀FM	4.817	???
LC₅₀DM	7.762	???
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	1 alert(s)	???
Skin Sensitization Rule	2 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	1 alert(s)	???
FAF-Drugs4 Rule	3 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???