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O=C(NO)c1ccc(NS(=O)(=O)c2ccccc2)cc1
O=C(NO)c1ccc(NS(=O)(=O)c2ccccc2)cc1
Optimized 10
O=C(NO)c1ccc(NS(=O)(=O)c2cnccn2)cc1
C11H10N4O4S
MolWeight294.29
TPSA121.28
logP0.4
QED0.55
SAscore2.27
Similarity0.58
O=C(NO)c1ccc(NS(=O)(=O)Cc2cccs2)cc1
C12H12N2O4S2
MolWeight312.37
TPSA95.5
logP1.81
QED0.58
SAscore2.23
Similarity0.58
O=C(NO)c1ccc(NS(=O)(=O)c2ccccc2)c2cccnc12
C16H13N3O4S
MolWeight343.36
TPSA108.39
logP2.15
QED0.5
SAscore2.1
Similarity0.57
O=C(NO)c1cccc(NS(=O)(=O)c2ccc(-n3cccc3)cc2)c1
C17H15N3O4S
MolWeight357.39
TPSA100.43
logP2.4
QED0.48
SAscore2.11
Similarity0.55
O=C(NO)c1ccc(-c2ccccc2S(=O)(=O)NC2CC2)cc1
C16H16N2O4S
MolWeight332.38
TPSA95.5
logP1.91
QED0.58
SAscore1.99
Similarity0.54
O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)N1CC1
C15H13ClN2O3S
MolWeight336.8
TPSA66.25
logP2.6
QED0.87
SAscore1.71
Similarity0.52
O=C(NO)c1ccc(NS(=O)(=O)[C@@H]2CC=CCC2)cc1
C13H16N2O4S
MolWeight296.35
TPSA95.5
logP1.66
QED0.45
SAscore3.05
Similarity0.49
O=C(NO)c1ccccc1NS(=O)(=O)C(O)c1ccccc1
C14H14N2O5S
MolWeight322.34
TPSA115.73
logP1.24
QED0.49
SAscore2.74
Similarity0.48
NC(=O)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)s1
C12H10N2O4S2
MolWeight310.36
TPSA106.33
logP1.22
QED0.64
SAscore2.34
Similarity0.48
O=C(O)c1ccc(Nc2ccc(S(=O)(=O)O)cc2)cc1
C13H11NO5S
MolWeight293.3
TPSA103.7
logP2.38
QED0.75
SAscore1.71
Similarity0.44
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)292.32
???
Molecular Refractivity (MR)72.945
???
Volume242
???
Density1.208
???
pKa7.513
???
Check Acidbase
???
nHA4
???
nHD3
???
nRot4
???
nRing2
???
MaxRing6
???
nHet7
???
fChar0
???
nRig15
???
Flexibility0.267
???
Stereo Centers0
???
TPSA95.5
???
logS-2.591
???
logP1.606
???
Medicinal Chemistry
QED0.589
???
SAscore1.677
???
SCscore2.936
???
Fsp30.0
???
NPscore-1.502
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.533
???
MDCK Permeability8.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB82.303%
???
VD0.428
???
BBB Penetration--
???
Fu31.623%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor++
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.417
???
T1/20.252
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.427
???
IGC501.209
???
LC50FM4.228
???
LC50DM7.361
???
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 Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???