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O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
Optimized 10
O=S(=O)([O-])C(F)(c1ccc([O-])cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C12H4F12O4S-2
MolWeight472.2
TPSA80.26
logP3.53
QED0.47
SAscore4.14
Similarity0.51
CC1(C)CN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1(F)F
C13H10F15NO
MolWeight481.2
TPSA20.31
logP5.23
QED0.49
SAscore3.46
Similarity0.46
O=C1OCCC1(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)F
C12H6F16O2
MolWeight486.15
TPSA26.3
logP5.61
QED0.36
SAscore4.12
Similarity0.45
CCS(=O)(=O)N1CC(N=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
C11H11F11N2O3S
MolWeight460.27
TPSA69.97
logP3.08
QED0.36
SAscore3.41
Similarity0.4
CC1=NC(=O)C(CCC(C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)C1
C17H19F12NO
MolWeight481.32
TPSA29.43
logP6.63
QED0.34
SAscore4.09
Similarity0.38
O=S(=O)([O-])N(Cc1cccs1)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
C12H8F12NO3S2-
MolWeight506.31
TPSA60.44
logP4.8
QED0.26
SAscore3.66
Similarity0.34
O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccccc1C(F)=C1CCCC1
C16H12F9O3S-
MolWeight455.32
TPSA57.2
logP5.44
QED0.42
SAscore3.49
Similarity0.32
O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)c1ncc(-c2cccc(C(F)(F)F)c2)cc1F
C15H6F10NO3S-
MolWeight470.26
TPSA70.09
logP4.77
QED0.47
SAscore3.15
Similarity0.32
Cc1nc(-c2ccc(C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc2)ncc1C(F)(F)F
C15H8F9N2O3S-
MolWeight467.29
TPSA82.98
logP4.34
QED0.48
SAscore3.17
Similarity0.31
CCS(=O)(=O)C1(N(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2CC2)CCC(C(F)(F)F)CC1
C17H22F11NO2S
MolWeight513.41
TPSA37.38
logP5.71
QED0.31
SAscore3.87
Similarity0.3
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)538.22
???
Molecular Refractivity (MR)50.381
???
Volume279
???
Density1.929
???
pKa4.254
???
Check Acidacid
???
nHA3
???
nHD0
???
nRot7
???
nRing0
???
MaxRing0
???
nHet22
???
fChar0
???
nRig2
???
Flexibility3.5
???
Stereo Centers0
???
TPSA57.2
???
logS-4.521
???
logP1.503
???
Medicinal Chemistry
QED0.281
???
SAscore3.138
???
SCscore1.004
???
Fsp31.0
???
NPscore-0.341
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.068
???
MDCK Permeability-4.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA-
???
F20%--
???
F30%--
???
Distribution
PPB81.547%
???
VD1.04
???
BBB Penetration---
???
Fu35.165%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.397
???
T1/20.648
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.297
???
IGC502.222
???
LC50FM5.41
???
LC50DM5.399
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule4 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???