BackBack |Pangu Molecule Optimizer
O=S1CCCCCCCCCCCC1
O=S1CCCCCCCCCCCC1
Optimized 10
O=C1CCCCCCCCCCS(=O)CCCCC1
C16H30O2S
MolWeight286.48
TPSA34.14
logP4.39
QED0.66
SAscore3.41
Similarity0.71
CC1CCCCCCCCCCCCS(=O)CCO1
C16H32O2S
MolWeight288.5
TPSA26.3
logP4.45
QED0.66
SAscore3.8
Similarity0.68
CN1CCCCCCCCCCCCS1=O
C13H27NOS
MolWeight245.43
TPSA20.31
logP3.5
QED0.64
SAscore3.67
Similarity0.67
C=CCN1CCCCCCCCCCCS(=O)CC1
C16H31NOS
MolWeight285.5
TPSA20.31
logP3.75
QED0.72
SAscore3.42
Similarity0.63
O=S1CCCCCCCCCCCCC1C1CCC1
C17H32OS
MolWeight284.51
TPSA17.07
logP5.21
QED0.65
SAscore3.74
Similarity0.57
CC1(C)CCCCCCCCCCCCS(=O)NCC1
C17H35NOS
MolWeight301.54
TPSA29.1
logP4.96
QED0.67
SAscore3.75
Similarity0.56
O=C(O)C1(O)CCCCCCCCCCS(=O)C1
C13H24O4S
MolWeight276.4
TPSA74.6
logP2.08
QED0.77
SAscore4.01
Similarity0.54
O=S(=O)(O)N1CCCCCCCCCCCC1
C12H25NO3S
MolWeight263.4
TPSA57.61
logP3.01
QED0.74
SAscore2.34
Similarity0.53
COC1CCCCCCCCCCS1=O
C12H24O2S
MolWeight232.39
TPSA26.3
logP3.23
QED0.69
SAscore4.08
Similarity0.53
O=S1(=O)CCCCCCCCCCCCCN1
C13H27NO2S
MolWeight261.43
TPSA46.17
logP3.21
QED0.73
SAscore2.89
Similarity0.53
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)216.39
???
Molecular Refractivity (MR)64.046
???
Volume227
???
Density0.953
???
pKa8.094
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing13
???
nHet2
???
fChar0
???
nRig14
???
Flexibility0.0
???
Stereo Centers0
???
TPSA17.07
???
logS-2.794
???
logP3.65
???
Medicinal Chemistry
QED0.604
???
SAscore2.73
???
SCscore1.585
???
Fsp31.0
???
NPscore-0.045
???
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 Permeability1.756
???
MDCK Permeability-1.6e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB76.692%
???
VD4.61
???
BBB Penetration--
???
Fu29.650%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.609
???
T1/20.016
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.249
???
IGC501.309
???
LC50FM4.412
???
LC50DM9.947
???
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 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???