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NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)c(Br)cc1F
NS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)c(Br)cc1F
Optimized 10
CS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)c(Br)cn1
C13H8BrF3N2O3S
MolWeight409.18
TPSA76.13
logP2.92
QED0.79
SAscore2.52
Similarity0.63
N#Cc1ccc(F)cc1C(=O)Nc1cc(S(N)(=O)=O)c(F)cc1Br
C14H8BrF2N3O3S
MolWeight416.2
TPSA113.05
logP2.5
QED0.8
SAscore2.43
Similarity0.51
NS(=O)(=O)c1c(F)c(F)cc(NC(=O)c2cc(C(=O)O)oc2Br)c1F
C12H6BrF3N2O6S
MolWeight443.15
TPSA139.7
logP2.06
QED0.62
SAscore3.02
Similarity0.44
Nc1cc(CS(=O)(=O)NCc2cc(F)c(F)cc2F)c(Br)cc1F
C14H11BrF4N2O2S
MolWeight427.22
TPSA72.19
logP3.21
QED0.44
SAscore2.62
Similarity0.43
Nc1cc(C(=O)Nc2cc(F)c(F)cc2F)c(Br)cc1-c1nn[nH]n1
C14H8BrF3N6O
MolWeight413.16
TPSA109.58
logP2.88
QED0.45
SAscore2.58
Similarity0.42
NS(=O)(=O)c1cc(-c2ccc(S(=O)(=O)C(F)F)cc2F)c(F)cc1F
C13H8F5NO4S2
MolWeight401.33
TPSA94.3
logP2.42
QED0.8
SAscore2.56
Similarity0.41
NS(=O)(=O)c1cc(-c2cc(=O)[nH]c3ccc(F)cc3c2=O)c(Br)cc1F
C16H9BrF2N2O4S
MolWeight443.23
TPSA110.09
logP2.24
QED0.63
SAscore2.63
Similarity0.4
NS(=O)(=O)[C@@H]1CN(C(=O)c2cc(F)c(F)c(F)c2F)c2ccc(F)cc21
C15H9F5N2O3S
MolWeight392.31
TPSA80.47
logP2.37
QED0.48
SAscore3.34
Similarity0.38
NC(=O)c1ccc2c(c1)CC(Cc1cc(F)c(S(N)(=O)=O)cc1F)=C2Cl
C17H13ClF2N2O3S
MolWeight398.82
TPSA103.25
logP2.46
QED0.83
SAscore2.82
Similarity0.37
NC(=O)CNC(=O)c1ccccc1S(=O)(=O)c1ccc(F)c(Br)c1
C15H12BrFN2O4S
MolWeight415.24
TPSA106.33
logP1.64
QED0.72
SAscore2.18
Similarity0.29
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)427.17
???
Molecular Refractivity (MR)79.742
???
Volume274
???
Density1.559
???
pKa5.168
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot3
???
nRing2
???
MaxRing6
???
nHet11
???
fChar0
???
nRig15
???
Flexibility0.2
???
Stereo Centers0
???
TPSA89.26
???
logS-4.05
???
logP2.905
???
Medicinal Chemistry
QED0.583
???
SAscore2.352
???
SCscore2.803
???
Fsp30.0
???
NPscore-1.979
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.659
???
MDCK Permeability3.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.089%
???
VD0.6
???
BBB Penetration---
???
Fu10.281%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+
???
CYP2C9 substrate--
???
CYP3A4 inhibitor-
???
CYP3A4 substrate+
???
Excretion
CL0.646
???
T1/20.366
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.206
???
IGC502.034
???
LC50FM5.493
???
LC50DM6.921
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???