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O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)NC2CCCC2)c(F)cc1Br
O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)NC2CCCC2)c(F)cc1Br
Optimized 10
O=C(Nc1cc(F)c(F)c(F)c1)c1cc(Br)ccc1S(=O)(=O)NC1CC1
C16H12BrF3N2O3S
MolWeight449.25
TPSA75.27
logP3.56
QED0.69
SAscore2.31
Similarity0.66
O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)C2CCCCC2)c(Cl)cc1F
C19H16ClF4NO3S
MolWeight449.85
TPSA63.24
logP5.25
QED0.39
SAscore2.49
Similarity0.65
O=CNc1cc(F)c(F)c(S(=O)(=O)NC2CCCC2)c1
C12H14F2N2O3S
MolWeight304.32
TPSA75.27
logP1.75
QED0.81
SAscore2.48
Similarity0.51
O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(S(=O)(=O)NCCCl)c2c1CCCC2
C19H18ClF3N2O3S
MolWeight446.88
TPSA75.27
logP3.75
QED0.52
SAscore2.61
Similarity0.5
COc1cc(C(=O)Nc2cc(S(=O)(=O)NC3CCCC3)ccn2)c(F)cc1Br
C18H19BrFN3O4S
MolWeight472.34
TPSA97.39
logP3.46
QED0.67
SAscore2.38
Similarity0.5
O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1cc(F)c(F)cc1S(=O)(=O)NC1CCCC1
C19H18F2N6O3S
MolWeight448.46
TPSA129.73
logP2.62
QED0.53
SAscore2.49
Similarity0.49
O=C(Nc1cc(F)c(F)c(C(F)F)c1)c1ccc(S(=O)(=O)CC2CCCC2)cc1F
C20H18F5NO3S
MolWeight447.43
TPSA63.24
logP5.26
QED0.61
SAscore2.62
Similarity0.49
Cc1cc(NC(=O)c2cc(F)c(F)c(F)c2F)cc(S(=O)(=O)NCC2CC2)c1F
C18H15F5N2O3S
MolWeight434.39
TPSA75.27
logP3.63
QED0.41
SAscore2.57
Similarity0.46
O=C(NCC1CC(F)(F)C1)c1cc(S(=O)(=O)NC2CCCC2)c(F)cc1N1CCCC1
C21H28F3N3O3S
MolWeight459.53
TPSA78.51
logP3.42
QED0.66
SAscore2.73
Similarity0.41
C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)c1cc(S(=O)(=O)NC2CCCC2)ccc1F
C20H21Cl2FN2O3S
MolWeight459.37
TPSA75.27
logP4.84
QED0.65
SAscore2.72
Similarity0.41
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)495.29
???
Molecular Refractivity (MR)100.947
???
Volume346
???
Density1.431
???
pKa6.105
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot5
???
nRing3
???
MaxRing6
???
nHet11
???
fChar0
???
nRig20
???
Flexibility0.25
???
Stereo Centers0
???
TPSA75.27
???
logS-5.371
???
logP4.479
???
Medicinal Chemistry
QED0.475
???
SAscore2.437
???
SCscore3.334
???
Fsp30.278
???
NPscore-1.859
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.618
???
MDCK Permeability5.2e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB94.328%
???
VD0.774
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+
???
Excretion
CL1.439
???
T1/20.692
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.797
???
IGC502.42
???
LC50FM5.981
???
LC50DM6.005
???
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---
???