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CCN(C)C(C)C=C(c1cccs1)c1cccs1
CCN(C)C(C)C=C(c1cccs1)c1cccs1
Optimized 10
CCN(C)C(C)C=C(c1cccs1)c1cccsc1=NC#N
C17H19N3S2
MolWeight329.1
TPSA39.39
logP3.35
QED0.78
SAscore3.93
Similarity0.69
CCN(C)C(C)C=C(c1cccnc1)c1cccs1
C16H20N2S
MolWeight272.13
TPSA16.13
logP3.16
QED0.82
SAscore3.22
Similarity0.64
CCN(C)C(C)C=C(c1cccs1)c1ccc(-c2cccs2)n1C
C20H24N2S2
MolWeight356.14
TPSA8.17
logP4.93
QED0.56
SAscore3.54
Similarity0.63
CCN(C)C(C)C=C(C(=O)N(C)c1cccs1)c1cccs1
C17H22N2OS2
MolWeight334.12
TPSA23.55
logP3.04
QED0.74
SAscore3.66
Similarity0.62
CCN(C)C(C)C=C(C1=CC=C[SH]1CN(C)C(=O)c1cccs1)c1cccs1
C22H28N2OS3
MolWeight432.14
TPSA23.55
logP4.48
QED0.54
SAscore4.66
Similarity0.6
CCN(C)C(C)C=C(c1cccs1)c1ccc(-n2cccn2)s1
C18H21N3S2
MolWeight343.12
TPSA21.06
logP3.66
QED0.64
SAscore3.65
Similarity0.6
CCN(C)C(C)C=C(C1=CC=CS1(=O)=O)c1cccs1
C15H19NO2S2
MolWeight309.09
TPSA37.38
logP2.74
QED0.84
SAscore4.13
Similarity0.58
CCN(C)C(C)C=C(c1ccc(Cl)nn1)c1cccs1
C15H18ClN3S
MolWeight307.09
TPSA29.02
logP3.54
QED0.84
SAscore3.51
Similarity0.57
CCN(C)C(C)C=C(C#N)c1cccs1
C12H16N2S
MolWeight220.1
TPSA27.03
logP2.97
QED0.73
SAscore3.52
Similarity0.53
CCCn1c(CN(C)C(=O)O)ccc1C(=CC(C)N(C)CC)c1cccs1
C21H31N3O2S
MolWeight389.21
TPSA48.71
logP4.03
QED0.67
SAscore3.73
Similarity0.45
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)277.46
???
Molecular Refractivity (MR)83.483
???
Volume257
???
Density1.08
???
pKa6.715
???
Check Acidbase
???
nHA3
???
nHD0
???
nRot5
???
nRing2
???
MaxRing5
???
nHet3
???
fChar0
???
nRig11
???
Flexibility0.455
???
Stereo Centers1
???
TPSA3.24
???
logS-3.598
???
logP4.582
???
Medicinal Chemistry
QED0.773
???
SAscore3.338
???
SCscore2.637
???
Fsp30.333
???
NPscore-0.843
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.815
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.451%
???
VD6.595
???
BBB Penetration++
???
Fu1.846%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL2.065
???
T1/20.131
???
Toxicity
hERG Blockers-
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.872
???
IGC501.592
???
LC50FM6.219
???
LC50DM10.127
???
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 Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???