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COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F
COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F
Optimized 10
COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2N2CC(F)C2)cc1F
C16H12F6N2O3S
MolWeight426.05
TPSA58.64
logP3.31
QED0.45
SAscore2.76
Similarity0.73
COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
C13H8F5NO3S
MolWeight353.01
TPSA55.4
logP3.41
QED0.52
SAscore2.21
Similarity0.7
COc1ccc(NS(=O)(=O)Nc2cc(F)c(F)c(F)c2F)cc1F
C13H9F5N2O3S
MolWeight368.03
TPSA67.43
logP3.32
QED0.48
SAscore2.44
Similarity0.63
COc1ccc(NS(=O)(=O)C2=C(F)C(F)=C2F)cc1F
C11H7F4NO3S
MolWeight309.01
TPSA55.4
logP2.76
QED0.87
SAscore2.72
Similarity0.61
COc1ccc([C@H](O)c2c(F)c(F)c(F)c(F)c2F)cc1F
C14H8F6O2
MolWeight322.04
TPSA29.46
logP3.37
QED0.53
SAscore2.92
Similarity0.59
COc1ccc(NS(=O)(=O)c2ncc(C(F)F)c(F)c2F)cc1F
C13H9F5N2O3S
MolWeight368.03
TPSA68.29
logP2.48
QED0.82
SAscore2.72
Similarity0.57
COc1ccc(NS(=O)(=O)c2cc(F)n(-c3ccc(F)c(F)c3F)c2)cc1F
C17H11F5N2O3S
MolWeight418.04
TPSA60.33
logP3.61
QED0.5
SAscore2.69
Similarity0.56
COc1ccc(NS(=O)(=O)c2c(C3(O)CCCCC3)cc(F)c(F)c2F)cc1F
C19H19F4NO4S
MolWeight433.1
TPSA75.63
logP4.11
QED0.55
SAscore2.67
Similarity0.54
COc1ccc(NS(=O)(=O)c2c(F)cc(C(F)(F)F)c(F)c2F)c[n+]1[O-]
C13H8F6N2O4S
MolWeight402.01
TPSA82.34
logP1.39
QED0.37
SAscore3.23
Similarity0.49
O=C(O)C1=CC(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)=CC=COC1
C14H8F5NO5S
MolWeight397.0
TPSA92.7
logP1.46
QED0.46
SAscore3.48
Similarity0.47
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)371.26
???
Molecular Refractivity (MR)69.993
???
Volume259
???
Density1.433
???
pKa5.936
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot4
???
nRing2
???
MaxRing6
???
nHet11
???
fChar0
???
nRig14
???
Flexibility0.286
???
Stereo Centers0
???
TPSA55.4
???
logS-5.208
???
logP3.331
???
Medicinal Chemistry
QED0.51
???
SAscore2.349
???
SCscore2.635
???
Fsp30.077
???
NPscore-1.407
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.561
???
MDCK Permeability-3.5e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.046%
???
VD1.678
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate-
???
Excretion
CL0.57
???
T1/20.505
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors1.718
???
IGC501.916
???
LC50FM5.124
???
LC50DM6.897
???
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 Rule1 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule3 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???