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NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
Optimized 10
NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
C17H11ClF3N3O
MolWeight365.05
TPSA60.91
logP4.09
QED0.75
SAscore2.08
Similarity0.75
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2NS(=O)(=O)c2ccc(Cl)cc2)cc1
C16H12ClF3N4O4S2
MolWeight479.99
TPSA124.15
logP2.54
QED0.58
SAscore2.33
Similarity0.71
NS(=O)(=O)C1=CC=C(n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)C1
C15H11ClF3N3O2S
MolWeight389.02
TPSA77.98
logP3.52
QED0.87
SAscore3.02
Similarity0.65
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2ccc(Cl)cc2)cc1
C16H13ClF3N3O2S
MolWeight403.04
TPSA75.76
logP3.47
QED0.85
SAscore2.9
Similarity0.6
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2C=CC=C2)cc1
C15H12F3N3O2S
MolWeight355.06
TPSA77.98
logP2.7
QED0.92
SAscore2.84
Similarity0.59
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2nn[nH]n2)cc1
C11H8F3N7O2S
MolWeight359.04
TPSA132.44
logP1.36
QED0.71
SAscore2.59
Similarity0.59
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2/C=C/c2ccccc2)cc1
C18H14F3N3O2S
MolWeight393.08
TPSA77.98
logP3.91
QED0.73
SAscore2.42
Similarity0.59
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C(=O)c2cccs2)cc1
C15H10F3N3O3S2
MolWeight401.01
TPSA95.05
logP2.85
QED0.68
SAscore2.46
Similarity0.58
NS(=O)(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1
C10H8F3N3O2S
MolWeight291.03
TPSA77.98
logP1.72
QED0.91
SAscore2.18
Similarity0.54
Cc1cc(-c2ccccc2)nn1-c1ccc(S(N)(=O)=O)cc1
C16H15N3O2S
MolWeight313.09
TPSA77.98
logP2.46
QED0.81
SAscore1.88
Similarity0.48
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)401.8
???
Molecular Refractivity (MR)90.385
???
Volume301
???
Density1.335
???
pKa5.154
???
Check Acidbase
???
nHA4
???
nHD1
???
nRot3
???
nRing3
???
MaxRing6
???
nHet10
???
fChar0
???
nRig19
???
Flexibility0.158
???
Stereo Centers0
???
TPSA77.98
???
logS-4.593
???
logP3.859
???
Medicinal Chemistry
QED0.723
???
SAscore2.158
???
SCscore3.847
???
Fsp30.062
???
NPscore-1.674
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.048
???
MDCK Permeability1.3e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD3.382
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate--
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL0.727
???
T1/20.039
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.35
???
IGC501.92
???
LC50FM5.883
???
LC50DM7.675
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???