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COc1ccc(-c2csc(NC(=O)C3CCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1
COc1ccc(-c2csc(NC(=O)C3CCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1
Optimized 10
COc1ccc(-c2csc(NC(=O)C3CCCN3S(=O)(=O)C(C)(C)C)n2)cc1
C19H25N3O4S2
MolWeight423.56
TPSA88.6
logP3.35
QED0.8
SAscore2.82
Similarity0.63
COc1ccc(-c2ccc(NC(=O)C3CCCCN3S(=O)(=O)c3cc(C)[nH]n3)cc2)cc1
C23H26N4O4S
MolWeight454.55
TPSA104.39
logP3.58
QED0.59
SAscore2.83
Similarity0.61
Cc1ccc(S(=O)(=O)C2CCC(C(=O)Nc3nc(-c4ccc(C(C)(C)C)cc4)cs3)C2)cc1
C26H30N2O3S2
MolWeight482.67
TPSA76.13
logP6.0
QED0.48
SAscore3.1
Similarity0.56
COc1ccccc1-c1csc(NC(=O)C2CCCCN2S(=O)(=O)c2cccs2)n1
C20H21N3O4S3
MolWeight463.61
TPSA88.6
logP4.06
QED0.59
SAscore2.75
Similarity0.55
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc(-c3ccc(N(C)C)cc3)cc2)cc1
C26H29N3O3S
MolWeight463.6
TPSA69.72
logP4.52
QED0.58
SAscore2.5
Similarity0.55
Cc1ccc(-c2noc(NC(=O)C3CCCCN3S(=O)(=O)c3ccccc3)n2)c(C)c1
C22H24N4O4S
MolWeight440.53
TPSA105.4
logP3.54
QED0.65
SAscore2.79
Similarity0.49
CCc1ccc(-c2nsc(NC(=O)C3CCCN3S(=O)(=O)c3ccccc3C)n2)cc1
C22H24N4O3S2
MolWeight456.59
TPSA92.26
logP3.87
QED0.61
SAscore2.8
Similarity0.48
CCCC[C@H](C)NS(=O)(=O)N1CCCC1C(=O)Nc1ccccc1-c1ccc(OC)cc1
C24H33N3O4S
MolWeight459.61
TPSA87.74
logP4.18
QED0.56
SAscore2.98
Similarity0.45
CCOc1ccc(-c2cccc(S(=O)(=O)N3CCCCC[C@@H]3C(=O)N(C)CC)c2)cc1
C24H32N2O4S
MolWeight444.6
TPSA66.92
logP4.16
QED0.64
SAscore2.65
Similarity0.45
Cc1ccc(-c2ccc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)CCC(=O)O)cc2)s1
C20H24N2O5S2
MolWeight436.56
TPSA103.78
logP3.32
QED0.69
SAscore2.78
Similarity0.42
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)471.6
???
Molecular Refractivity (MR)125.442
???
Volume405
???
Density1.164
???
pKa5.61
???
Check Acidbase
???
nHA6
???
nHD1
???
nRot6
???
nRing4
???
MaxRing6
???
nHet9
???
fChar0
???
nRig26
???
Flexibility0.231
???
Stereo Centers1
???
TPSA88.6
???
logS-5.224
???
logP4.309
???
Medicinal Chemistry
QED0.579
???
SAscore2.573
???
SCscore3.558
???
Fsp30.304
???
NPscore-2.063
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.891
???
MDCK Permeability-3.6e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.547
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL1.186
???
T1/20.716
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.53
???
IGC502.151
???
LC50FM6.349
???
LC50DM6.425
???
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 Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???