Pangu Molecule Optimizer: C13H21N5O7S

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.

O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O

Optimized 10

O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)C1CC1

C16H25N5O6S

MolWeight

415.15

TPSA

137.15

logP

-0.63

QED

0.48

SAscore

4.92

Similarity

0.81

O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)N1CC1

C15H24N6O6S

MolWeight

416.15

TPSA

140.16

logP

-1.31

QED

0.34

SAscore

4.86

Similarity

0.81

O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCN1

C12H19N5O7S

MolWeight

377.1

TPSA

157.38

logP

-1.43

QED

0.32

SAscore

4.78

Similarity

0.78

O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C1CCC=CCC1

C15H22N4O7S

MolWeight

402.12

TPSA

145.35

logP

0.43

QED

0.34

SAscore

4.65

Similarity

0.71

O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2Oc1ccc(Cl)cc1Cl

C19H23Cl2N5O4

MolWeight

455.11

TPSA

103.01

logP

1.93

QED

0.6

SAscore

4.66

Similarity

0.62

O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)[C@@H]2O

C14H22N4O4

MolWeight

310.16

TPSA

110.77

logP

-1.92

QED

0.45

SAscore

4.68

Similarity

0.61

O=C(NNC(=O)[C@@H]1CCc2sccc21)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O

C15H18N4O7S2

MolWeight

430.06

TPSA

145.35

logP

0.27

QED

0.45

SAscore

4.9

Similarity

0.61

O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2c1cccc2c1CCC2

C22H29N5O3

MolWeight

411.23

TPSA

93.78

logP

1.14

QED

0.65

SAscore

4.56

Similarity

0.54

O=C(NNC(=O)[C@@H]1CCCNC1)[C@@H]1CC[C@@H]2CN1C(=O)N2C1CCN(c2cccs2)CC1

C22H32N6O3S

MolWeight

460.23

TPSA

97.02

logP

1.15

QED

0.59

SAscore

4.77

Similarity

0.51

O=C(NNC(=O)[C@@H]1CCCNC1=O)[C@@H]1CC[C@@H]2CN1C(=O)N2C1CC1

C16H23N5O4

MolWeight

349.18

TPSA

110.85

logP

-0.87

QED

0.45

SAscore

4.68

Similarity

0.51

Physicochemical Property	Original	Optimized
Molecular Weight (MW)	391.41	???
Molecular Refractivity (MR)	85.264	???
Volume	320	???
Density	1.223	???
pKa	6.5	???
Check Acid	acid	???
nHA	7	???
nHD	4	???
nRot	4	???
nRing	3	???
MaxRing	7	???
nHet	13	???
fChar	0	???
nRig	20	???
Flexibility	0.2	???
Stereo Centers	4	???
TPSA	157.38	???
logS	-1.873	???
logP	-1.864	???
Medicinal Chemistry
QED	0.321	???
SAscore	4.735	???
SCscore	4.379	???
Fsp³	0.769	???
NPscore	-0.658	???
Lipinski Rule	Accepted	???
Pfizer Rule	Accepted	???
GSK Rule	Accepted	???
Golden Triangle	Accepted	???
PAINS	0 alert(s)	???
ALARM NMR Rule	1 alert(s)	???
BMS Rule	0 alert(s)	???
Chelator Rule	0 alert(s)	???
Absorption
Caco-2 Permeability	0.065	???
MDCK Permeability	-2.8e-05	???
Pgp-inhibitor	---	???
Pgp-substrate	-	???
HIA	+	???
F_20%	---	???
F_30%	---	???
Distribution
PPB	24.642%	???
VD	0.395	???
BBB Penetration	--	???
Fu	61.127%	???
Metabolism
CYP1A2 inhibitor	---	???
CYP1A2 substrate	---	???
CYP2C9 inhibitor	---	???
CYP2C9 substrate	--	???
CYP3A4 inhibitor	---	???
CYP3A4 substrate	---	???
Excretion
CL	0.329	???
T_1/2	0.262	???
Toxicity
hERG Blockers	---	???
H-HT	-	???
DILI	++	???
AMES Toxicity	+++	???
FDAMDD	++	???
Skin Sensitization	-	???
Carcinogencity	+	???
Eye Corrosion	---	???
Eye Irritation	---	???
Environmental Toxicity
Bioconcentration Factors	-0.071	???
IGC₅₀	1.875	???
LC₅₀FM	4.563	???
LC₅₀DM	6.381	???
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	1 alert(s)	???
Aquatic Toxicity Rule	0 alert(s)	???
NonBiodegradable Rule	0 alert(s)	???
SureChEMBL Rule	0 alert(s)	???
FAF-Drugs4 Rule	2 alert(s)	???
Bioactivity
β-secretase 1 inhibitor	---	???
HIV inhibitor	---	???