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O=S1CCCCCCCCCCCN1
O=S1CCCCCCCCCCCN1
Optimized 10
C[C@@H]1CCCCCCCCCCCNS1=O
C13H27NOS
MolWeight245.43
TPSA29.1
logP3.54
QED0.69
SAscore4.03
Similarity0.67
C=C1CCCCCCCCCCNS(=O)CCN1
C14H28N2OS
MolWeight272.46
TPSA41.13
logP2.87
QED0.71
SAscore4.26
Similarity0.66
O=C1CCCCCCCCS(=O)NCCCS1
C12H23NO2S2
MolWeight277.45
TPSA46.17
logP2.63
QED0.74
SAscore4.36
Similarity0.64
O=S1CCCCCCCCCCCNCCO1
C13H27NO2S
MolWeight261.43
TPSA38.33
logP2.78
QED0.73
SAscore3.83
Similarity0.62
C=CC(=O)N1CCCCCCCCCCCNS1=O
C14H26N2O2S
MolWeight286.44
TPSA49.41
logP2.69
QED0.75
SAscore4.05
Similarity0.58
CNC1CCCCCCCCCCCS1=O
C13H27NOS
MolWeight245.43
TPSA29.1
logP3.19
QED0.77
SAscore4.05
Similarity0.58
O=C1NCCCCCCCCCCS(=O)CO1
C12H23NO3S
MolWeight261.39
TPSA55.4
logP2.55
QED0.73
SAscore3.89
Similarity0.58
CC1=NCCCCCCCCCCCS(=O)N1C
C14H28N2OS
MolWeight272.46
TPSA32.67
logP3.52
QED0.66
SAscore3.92
Similarity0.53
O=S1CCCCCCN1C1CCCCCCN1
C13H26N2OS
MolWeight258.43
TPSA32.34
logP2.41
QED0.78
SAscore3.98
Similarity0.52
O=S1(=O)CCCCCCCCCCNCCC1
C13H27NO2S
MolWeight261.43
TPSA46.17
logP2.52
QED0.73
SAscore2.79
Similarity0.5
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)217.38
???
Molecular Refractivity (MR)62.565
???
Volume221
???
Density0.984
???
pKa8.528
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot0
???
nRing1
???
MaxRing13
???
nHet3
???
fChar0
???
nRig14
???
Flexibility0.0
???
Stereo Centers1
???
TPSA29.1
???
logS-2.458
???
logP2.764
???
Medicinal Chemistry
QED0.664
???
SAscore3.725
???
SCscore1.992
???
Fsp31.0
???
NPscore0.056
???
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 Permeability1.669
???
MDCK Permeability-1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB57.695%
???
VD3.039
???
BBB Penetration--
???
Fu49.757%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.655
???
T1/20.14
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion-
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors0.247
???
IGC500.918
???
LC50FM3.815
???
LC50DM9.879
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???