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NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cc(F)cc2F)cc1
NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cc(F)cc2F)cc1
Optimized 10
NS(=O)(=O)c1ccc(C(=O)NC[C@H](O)c2c(F)cc(F)cc2F)cc1
C15H13F3N2O4S
MolWeight374.05
TPSA109.49
logP1.63
QED0.73
SAscore2.65
Similarity0.74
NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cc(F)cc2-c2ccccc2F)cc1
C20H15F3N2O3S
MolWeight420.08
TPSA89.26
logP3.33
QED0.66
SAscore2.2
Similarity0.71
CC(=O)c1ccc(C(=O)NCc2c(F)cc(F)cc2F)cc1
C16H12F3NO2
MolWeight307.08
TPSA46.17
logP2.91
QED0.88
SAscore1.9
Similarity0.69
NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cc(F)cc2S(=O)(=O)NC2CC2)cc1
C17H17F2N3O5S2
MolWeight445.06
TPSA135.43
logP0.71
QED0.58
SAscore2.4
Similarity0.67
NS(=O)(=O)c1ccc(C(=O)NCc2c(F)cc(F)c3c2COC3)cc1
C16H14F2N2O4S
MolWeight368.06
TPSA98.49
logP1.62
QED0.86
SAscore2.57
Similarity0.66
NS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CC2c2ccc(F)cc2F)cc1
C17H16F2N2O3S
MolWeight366.08
TPSA89.26
logP1.97
QED0.85
SAscore2.87
Similarity0.58
NS(=O)(=O)c1ccc(C(O)=NCc2c(F)cc(F)cc2C(F)F)cc1
C15H12F4N2O3S
MolWeight376.05
TPSA92.75
logP3.32
QED0.48
SAscore2.74
Similarity0.57
NS(=O)(=O)c1ccc(C(=O)NCC(O)(F)c2cnc(F)cc2F)cc1
C14H12F3N3O4S
MolWeight375.05
TPSA122.38
logP0.96
QED0.66
SAscore3.14
Similarity0.57
NS(=O)(=O)c1ccc(C(=O)NCC2=C(F)C=C(C(F)(F)F)C2=O)cc1
C14H10F4N2O4S
MolWeight378.03
TPSA106.33
logP1.69
QED0.77
SAscore2.77
Similarity0.56
NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1
C9H9F3N2O3S
MolWeight282.03
TPSA89.26
logP0.85
QED0.85
SAscore1.89
Similarity0.54
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)344.31
???
Molecular Refractivity (MR)75.301
???
Volume264
???
Density1.304
???
pKa6.504
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot4
???
nRing2
???
MaxRing6
???
nHet9
???
fChar0
???
nRig15
???
Flexibility0.267
???
Stereo Centers0
???
TPSA89.26
???
logS-3.898
???
logP1.681
???
Medicinal Chemistry
QED0.884
???
SAscore2.017
???
SCscore3.058
???
Fsp30.071
???
NPscore-1.687
???
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 Permeability0.819
???
MDCK Permeability2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB85.141%
???
VD0.626
???
BBB Penetration-
???
Fu30.452%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.567
???
T1/20.107
???
Toxicity
hERG Blockers++
???
H-HT+++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.314
???
IGC501.079
???
LC50FM3.822
???
LC50DM6.777
???
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 Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???