BackBack |Pangu Molecule Optimizer
O=S1CCCCCCCCCCCCCC1
O=S1CCCCCCCCCCCCCC1
Optimized 10
C=S1CCCCCCCCCCCCCCNC1=O
C16H31NOS
MolWeight285.5
TPSA29.1
logP5.09
QED0.62
SAscore3.78
Similarity0.65
O=C1CCCCCCCCCCCCCCCCS1=O
C17H32O2S
MolWeight300.51
TPSA34.14
logP5.13
QED0.62
SAscore3.36
Similarity0.64
O=S1CCCCCCCCCCCCN1C1CCC1
C16H31NOS
MolWeight285.5
TPSA20.31
logP4.42
QED0.7
SAscore3.71
Similarity0.59
CC1CCCCCCCCCCCCCCS1(=O)=O
C16H32O2S
MolWeight288.5
TPSA34.14
logP4.88
QED0.64
SAscore3.23
Similarity0.58
O=C1CCCCCCCCCCCCCCC=NN1
C16H30N2O
MolWeight266.43
TPSA41.46
logP4.56
QED0.69
SAscore2.85
Similarity0.56
O=S1CCCCCCCCCCCC(F)(F)NC1
C13H25F2NOS
MolWeight281.41
TPSA29.1
logP3.79
QED0.68
SAscore4.13
Similarity0.56
CS(=O)C1C=NCCCCCCCCCCCCCC1
C17H33NOS
MolWeight299.52
TPSA29.43
logP4.89
QED0.68
SAscore3.96
Similarity0.54
O=S1CCCCCCCCCCCC2(C[C@H](O)CO2)C1
C16H30O3S
MolWeight302.48
TPSA46.53
logP3.17
QED0.75
SAscore4.85
Similarity0.54
O=S1CCCCCCC1N1CCCCCCCC1
C15H29NOS
MolWeight271.47
TPSA20.31
logP3.68
QED0.72
SAscore3.89
Similarity0.54
CC1(CCO)CCCCCCCCCCCCS1=O
C16H32O2S
MolWeight288.5
TPSA37.3
logP4.18
QED0.83
SAscore4.06
Similarity0.53
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)244.44
???
Molecular Refractivity (MR)73.28
???
Volume261
???
Density0.937
???
pKa7.791
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot0
???
nRing1
???
MaxRing15
???
nHet2
???
fChar0
???
nRig16
???
Flexibility0.0
???
Stereo Centers0
???
TPSA17.07
???
logS-3.434
???
logP4.43
???
Medicinal Chemistry
QED0.616
???
SAscore2.559
???
SCscore1.585
???
Fsp31.0
???
NPscore-0.04
???
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 Permeability1.77
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB82.940%
???
VD5.642
???
BBB Penetration---
???
Fu20.101%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.514
???
T1/20.018
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.611
???
IGC501.585
???
LC50FM5.083
???
LC50DM9.797
???
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---
???