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C1CC(C2[F+]COSS2)[F+][F+][F+]1
C1CC(C2[F+]COSS2)[F+][F+][F+]1
Optimized 10
C[C@@H]1OCSC2CCCCS[C@@H]21
C9H16OS2
MolWeight204.36
TPSA9.23
logP2.75
QED0.6
SAscore4.74
Similarity0.15
C1=CC2(CCC1C1SC=NCS1)COS2
C10H13NOS3
MolWeight259.42
TPSA21.59
logP3.16
QED0.53
SAscore6.32
Similarity0.14
C=CCN1CC(SC)SSC2OCCCC21
C11H19NOS3
MolWeight277.48
TPSA12.47
logP3.06
QED0.58
SAscore4.9
Similarity0.14
NC1COSCOCCC1C1SC=CCS1
C10H17NO2S3
MolWeight279.45
TPSA44.48
logP2.29
QED0.74
SAscore5.92
Similarity0.14
Cc1scnc1C1CCS2(CO2)SS1
C8H11NOS4
MolWeight265.45
TPSA25.42
logP3.9
QED0.57
SAscore5.83
Similarity0.13
[Sn]C1CC1C1(C2CC2)CCSS1
C9H13S2Sn
MolWeight304.05
TPSA0.0
logP2.9
QED0.57
SAscore5.3
Similarity0.13
BrC1OCCC(C2N=CN=CS2)S1
C7H9BrN2OS2
MolWeight281.2
TPSA33.95
logP2.32
QED0.69
SAscore5.7
Similarity0.12
c1cnc(C[C@H]2COSSS2)nc1
C7H8N2OS3
MolWeight232.35
TPSA35.01
logP2.36
QED0.57
SAscore4.51
Similarity0.12
NC(C1=CN=COC1)/C1=C\CCSSC(N)C1O
C11H17N3O2S2
MolWeight287.41
TPSA93.86
logP0.61
QED0.51
SAscore5.59
Similarity0.12
C1CSC(C2(C3=NO3)CC3N=C3S2)SC1
C9H10N2OS3
MolWeight258.39
TPSA37.25
logP2.18
QED0.76
SAscore5.34
Similarity0.11
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)224.24
???
Molecular Refractivity (MR)38.194
???
Volume153
???
Density1.466
???
pKa8.031
???
Check Acidbase
???
nHA3
???
nHD0
???
nRot1
???
nRing2
???
MaxRing6
???
nHet7
???
fChar4
???
nRig12
???
Flexibility0.083
???
Stereo Centers2
???
TPSA9.23
???
logS-4.226
???
logP1.539
???
Medicinal Chemistry
QED0.38
???
SAscore5.78
???
SCscore3.242
???
Fsp31.0
???
NPscore0.15
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule3 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.215
???
MDCK Permeability-4.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB74.811%
???
VD2.352
???
BBB Penetration++
???
Fu83.642%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+
???
CYP3A4 substrate---
???
Excretion
CL1.446
???
T1/20.003
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+++
???
Carcinogencity-
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.755
???
IGC501.886
???
LC50FM4.828
???
LC50DM8.644
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???