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CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
Optimized 10
CCc1oc2cc(S(=O)(=O)Nc3ccc(Br)c(F)c3)ccc2c1C(=O)O
C17H13BrFNO5S
MolWeight440.97
TPSA96.61
logP3.76
QED0.61
SAscore2.42
Similarity0.47
CCc1oc2cc(S(=O)(=O)Nc3nccs3)ccc2c1C1(O)CC1
C16H16N2O4S2
MolWeight364.06
TPSA92.43
logP2.56
QED0.72
SAscore2.86
Similarity0.43
C=C(Br)c1c(CC)oc2cc(S(=O)(=O)Nc3ccc(C(=O)O)s3)ccc12
C17H14BrNO5S2
MolWeight454.95
TPSA96.61
logP4.55
QED0.55
SAscore3.0
Similarity0.39
CCc1oc2cc(S(=O)(=O)Nc3nccs3)cc3c2c1C(Br)C3
C15H13BrN2O3S2
MolWeight411.96
TPSA72.2
logP3.46
QED0.65
SAscore3.59
Similarity0.37
CCc1oc2cc(S(=O)(=O)NC3=NC=C3)ccc2c1C(O)=CS
C15H14N2O4S2
MolWeight350.04
TPSA91.9
logP2.73
QED0.58
SAscore3.43
Similarity0.35
CCCOc1cc(S(=O)(=O)Nc2nccs2)ccc1C(=O)O
C13H14N2O5S2
MolWeight342.03
TPSA105.59
logP2.3
QED0.8
SAscore2.19
Similarity0.34
CCc1oc2cc(S(=O)(=O)NC(=O)c3ncc(Br)s3)ccc2c1C1CC1
C17H15BrN2O4S2
MolWeight453.97
TPSA89.27
logP3.6
QED0.62
SAscore3.01
Similarity0.33
CCc1oc2cc(S(=O)(=O)NC(=O)C3(O)CSC3)ccc2c1S(C)(=O)=O
C15H17NO7S3
MolWeight419.02
TPSA130.75
logP1.02
QED0.72
SAscore3.22
Similarity0.33
CCc1oc2cc(S(=O)(=O)NC(=O)C(O)CO)ccc2c1S(=O)(=O)O
C13H15NO9S2
MolWeight393.02
TPSA171.21
logP-0.01
QED0.47
SAscore3.36
Similarity0.32
CCc1oc2cc(S(=O)(=O)NC(=O)C3CNC3)ccc2c1S(N)(=O)=O
C14H17N3O6S2
MolWeight387.06
TPSA148.57
logP0.24
QED0.64
SAscore2.88
Similarity0.31
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)741.46
???
Molecular Refractivity (MR)162.704
???
Volume505
???
Density1.468
???
pKa6.069
???
Check Acidbase
???
nHA9
???
nHD3
???
nRot9
???
nRing5
???
MaxRing9
???
nHet15
???
fChar0
???
nRig32
???
Flexibility0.281
???
Stereo Centers0
???
TPSA155.67
???
logS-4.401
???
logP6.515
???
Medicinal Chemistry
QED0.144
???
SAscore2.928
???
SCscore4.484
???
Fsp30.077
???
NPscore-0.879
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule7 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.094
???
MDCK Permeability-2.8e-05
???
Pgp-inhibitor+++
???
Pgp-substrate--
???
HIA--
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.165
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor-
???
CYP3A4 substrate++
???
Excretion
CL1.513
???
T1/20.456
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.062
???
IGC502.381
???
LC50FM5.839
???
LC50DM4.219
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule6 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???