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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(S(=O)(=O)NC2CCCCC2)ccc1CF
C20H20F4N2O3S
MolWeight444.45
TPSA75.27
logP4.44
QED0.51
SAscore2.47
Similarity0.65
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=C(Nc1cc(F)c(F)c(F)c1)C(c1ccccc1Br)S(=O)(=O)NC1CCCC1
C19H18BrF3N2O3S
MolWeight491.33
TPSA75.27
logP4.41
QED0.59
SAscore3.06
Similarity0.57
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(Oc1ccc(S(=O)(=O)NC2CCCC2)s1)c1cc(F)c(F)c(F)c1F
C16H13F4NO4S2
MolWeight423.41
TPSA72.47
logP3.75
QED0.34
SAscore2.77
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(O)c1cc(C(=O)Nc2cc(F)c(F)c(Cl)c2)c(N2CCCC2)cc1Br
C18H14BrClF2N2O3
MolWeight459.67
TPSA69.64
logP4.93
QED0.64
SAscore2.43
Similarity0.43
O=C(Oc1cc(S(=O)(=O)NC2CCCC2)ccn1)c1c(-c2ccco2)cc(F)c(F)c1F
C21H17F3N2O5S
MolWeight466.44
TPSA98.5
logP4.2
QED0.43
SAscore2.83
Similarity0.42
COC(=O)c1cc(F)c(S(=O)(=O)NC2CC(C)(C)C2)cc1-c1cc(F)c(F)cc1C
C21H22F3NO4S
MolWeight441.47
TPSA72.47
logP4.33
QED0.7
SAscore2.66
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---
???