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CC1(C)C(CSS(C)(=O)=O)=C(c2ccccc2)C(C)(C)N1O
CC1(C)C(CSS(C)(=O)=O)=C(c2ccccc2)C(C)(C)N1O
Optimized 10
CN1C(=O)C(C)(C)N(O)C(C)(C)C(c2ccccc2)=C(CSS(C)(=O)=O)C1(C)C
C21H32N2O4S2
MolWeight440.18
TPSA77.92
logP3.32
QED0.72
SAscore3.46
Similarity0.75
CC1(C)C(c2ccccc2)=C(CSS(C)(=O)=O)C(C)(C)S(=O)(=O)N1O
C16H23NO5S3
MolWeight405.07
TPSA91.75
logP2.34
QED0.77
SAscore3.51
Similarity0.73
CC1(C)C(c2ccccc2)=C(CSS(C)(=O)=O)C(C)(C)N(CC(=O)O)N1O
C18H26N2O5S2
MolWeight414.13
TPSA98.15
logP2.13
QED0.69
SAscore3.46
Similarity0.72
CC1(C)B(O)C(C)(C)C(c2ccccc2)=C1CSS(C)(=O)=O
C16H23BO3S2
MolWeight338.12
TPSA54.37
logP3.37
QED0.67
SAscore3.52
Similarity0.71
CN1C(=O)C(C)(C)C(CSS(C)(=O)=O)=C(c2ccccc2)C1(C)C
C18H25NO3S2
MolWeight367.13
TPSA54.45
logP3.07
QED0.77
SAscore3.15
Similarity0.7
CC1(C)C(c2ccccc2)=C(CSS(C)(=O)=O)C(C)(C)C2(CCCC2)N1O
C21H31NO3S2
MolWeight409.17
TPSA57.61
logP4.45
QED0.71
SAscore3.87
Similarity0.7
CC1(C)C(c2ccccc2)=C(CSS(C)(=O)=O)C(C)(C)N(C2CC2)C(=O)N1O
C20H28N2O4S2
MolWeight424.15
TPSA77.92
logP3.15
QED0.57
SAscore3.41
Similarity0.69
CC1(C)CC(C)(O)C(c2ccccc2)=C1CSS(C)(=O)=O
C16H22O3S2
MolWeight326.1
TPSA54.37
logP3.31
QED0.86
SAscore3.61
Similarity0.68
CC1(C)C(CSS(C)(=O)=O)=C(c2ccccc2)C(C)(C)N(O)C(=O)C[C@@H]1N
C19H28N2O4S2
MolWeight412.15
TPSA100.7
logP2.04
QED0.58
SAscore3.9
Similarity0.68
CC1(C)C(CSS(C)(=O)=O)=C(c2ccccc2)C(C)(C)N1c1cc[nH]n1
C19H25N3O2S2
MolWeight391.14
TPSA66.06
logP3.57
QED0.78
SAscore3.59
Similarity0.68
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)341.5
???
Molecular Refractivity (MR)92.447
???
Volume303
???
Density1.127
???
pKa6.633
???
Check Acidbase
???
nHA5
???
nHD1
???
nRot4
???
nRing2
???
MaxRing6
???
nHet6
???
fChar0
???
nRig13
???
Flexibility0.308
???
Stereo Centers0
???
TPSA57.61
???
logS-4.208
???
logP3.395
???
Medicinal Chemistry
QED0.851
???
SAscore3.188
???
SCscore2.747
???
Fsp30.5
???
NPscore-0.008
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.449
???
MDCK Permeability-1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB92.931%
???
VD0.855
???
BBB Penetration+++
???
Fu38.968%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.083
???
T1/20.086
???
Toxicity
hERG Blockers--
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors1.445
???
IGC501.209
???
LC50FM5.751
???
LC50DM8.897
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???