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Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1
Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1
Optimized 10
Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cn1
C16H16N4O2S
MolWeight328.1
TPSA68.09
logP2.1
QED0.74
SAscore2.47
Similarity0.76
Cc1ccc(S(=O)(=O)N(C)c2ccnn2C(O)c2ccccc2)cc1
C18H19N3O3S
MolWeight357.11
TPSA75.43
logP2.95
QED0.76
SAscore2.97
Similarity0.73
Cc1ccc(P(=O)(O)N(C)c2ccnn2-c2ccccc2)cc1
C17H18N3O2P
MolWeight327.11
TPSA58.36
logP2.21
QED0.75
SAscore3.23
Similarity0.67
CC1=CC=C(N(C)S(=O)(=O)c2ccc(C)cc2)CN1c1ccnn1-c1ccccc1
C23H24N4O2S
MolWeight420.16
TPSA58.44
logP3.89
QED0.62
SAscore2.94
Similarity0.67
Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)nn1
C15H15N5O2S
MolWeight329.09
TPSA80.98
logP1.65
QED0.73
SAscore2.74
Similarity0.67
Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccc(-n3cccc3)s2)cc1
C19H18N4O2S2
MolWeight398.09
TPSA60.13
logP3.54
QED0.51
SAscore2.99
Similarity0.65
Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2-c2nn[nH]n2)cc1
C18H17N7O2S
MolWeight395.12
TPSA109.66
logP2.46
QED0.55
SAscore2.69
Similarity0.65
Cc1ccc(S(=O)(=O)N(C)c2ccnn2C2CN(C)c3ccccc32)cc1
C20H22N4O2S
MolWeight382.15
TPSA58.44
logP2.96
QED0.7
SAscore3.15
Similarity0.62
Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2cc3ccc2CC3)cc1
C19H19N3O2S
MolWeight353.12
TPSA55.2
logP3.21
QED0.72
SAscore3.38
Similarity0.62
Cc1ccc(S(=O)(=O)N(C)c2ccnn2C2(c3ccccc3C)NC2=O)cc1
C20H20N4O3S
MolWeight396.13
TPSA94.21
logP2.31
QED0.67
SAscore3.28
Similarity0.61
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)327.41
???
Molecular Refractivity (MR)90.332
???
Volume288
???
Density1.137
???
pKa5.14
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot4
???
nRing3
???
MaxRing6
???
nHet6
???
fChar0
???
nRig19
???
Flexibility0.211
???
Stereo Centers0
???
TPSA55.2
???
logS-4.015
???
logP3.006
???
Medicinal Chemistry
QED0.74
???
SAscore2.235
???
SCscore2.839
???
Fsp30.118
???
NPscore-1.805
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.158
???
MDCK Permeability7.9e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB94.635%
???
VD0.642
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL0.49
???
T1/20.257
???
Toxicity
hERG Blockers++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.319
???
IGC501.696
???
LC50FM4.698
???
LC50DM8.093
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???