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CC(C)c1ccc(C(=O)NC(=N)N)cc1S(C)(=O)=O
CC(C)c1ccc(C(=O)NC(=N)N)cc1S(C)(=O)=O
Optimized 10
CC(C)c1ccc(C(=O)NC(=N)N)cc1S(=O)(=O)[C@H]1CC1(C)C
C16H23N3O3S
MolWeight337.15
TPSA113.11
logP2.04
QED0.58
SAscore3.39
Similarity0.71
Cc1ccc(S(=O)(=O)c2cc(C(=O)NC(=N)N)ccc2C(C)C)s1
C16H19N3O3S2
MolWeight365.09
TPSA113.11
logP2.76
QED0.57
SAscore2.71
Similarity0.66
CC(C)c1ccc(C(=O)NC(=N)N)cc1S(=O)(=O)n1cccc1
C15H18N4O3S
MolWeight334.11
TPSA118.04
logP1.35
QED0.58
SAscore2.78
Similarity0.66
CC(C)c1ccc(C(=O)NC(=N)N)cc1S(=O)(=O)n1cccn1
C14H17N5O3S
MolWeight335.11
TPSA130.93
logP0.78
QED0.56
SAscore2.83
Similarity0.66
CC(C)c1ccc(C(=O)NC(=N)N)cc1S(=O)(=O)N1CCCC1
C15H22N4O3S
MolWeight338.14
TPSA116.35
logP1.3
QED0.57
SAscore2.41
Similarity0.66
CC(C)c1ccc(C(=O)NC2CC2)cc1S(C)(=O)=O
C14H19NO3S
MolWeight281.11
TPSA63.24
logP2.42
QED0.92
SAscore2.01
Similarity0.65
Cc1ccc(S(=O)(=O)c2cc(C(=O)NC(=N)N)ccc2C(C)C)cc1
C18H21N3O3S
MolWeight359.13
TPSA113.11
logP2.48
QED0.57
SAscore2.37
Similarity0.63
CC(C)c1ccc(C(=O)NC(=N)N)cc1S(=O)(=O)N1CCOCC1
C15H22N4O4S
MolWeight354.14
TPSA125.58
logP0.81
QED0.53
SAscore2.48
Similarity0.63
CC(C)c1ccc(C(=O)NC(=N)N)cc1C1CC(NS(C)(=O)=O)C1
C16H24N4O3S
MolWeight352.16
TPSA125.14
logP1.33
QED0.47
SAscore2.77
Similarity0.62
Cc1ccc(S(=O)(=O)c2cc(C(=O)NC(=N)N)ccc2C(C)C)c(=N)[nH]1
C17H21N5O3S
MolWeight375.14
TPSA152.75
logP1.2
QED0.4
SAscore3.14
Similarity0.62
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)283.35
???
Molecular Refractivity (MR)73.021
???
Volume250
???
Density1.133
???
pKa8.319
???
Check Acidbase
???
nHA4
???
nHD3
???
nRot3
???
nRing1
???
MaxRing6
???
nHet7
???
fChar0
???
nRig10
???
Flexibility0.3
???
Stereo Centers0
???
TPSA113.11
???
logS-2.246
???
logP0.837
???
Medicinal Chemistry
QED0.563
???
SAscore2.447
???
SCscore3.253
???
Fsp30.333
???
NPscore-1.089
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.346
???
MDCK Permeability-3.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+
???
F20%+++
???
F30%+++
???
Distribution
PPB38.554%
???
VD1.408
???
BBB Penetration---
???
Fu51.343%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.594
???
T1/20.118
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.959
???
IGC500.083
???
LC50FM4.275
???
LC50DM8.23
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???