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CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1
CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1
Optimized 10
CC(C)(C)OC(=O)Nc1cccnc1C(=O)NC(=O)C(=O)Nc1nccs1
C16H17N5O5S
MolWeight391.1
TPSA139.38
logP2.1
QED0.68
SAscore2.57
Similarity0.78
CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1ccccc1C(=O)Nc1nccs1
C21H21N5O4S
MolWeight439.13
TPSA122.31
logP3.66
QED0.54
SAscore2.31
Similarity0.7
CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1ncccc1C(=O)Nc1nccs1
C20H20N6O4S
MolWeight440.13
TPSA135.2
logP2.92
QED0.55
SAscore2.49
Similarity0.7
CC(C)C(=O)Nc1cccnc1C(=O)Nc1nccs1
C13H14N4O2S
MolWeight290.08
TPSA83.98
logP1.88
QED0.91
SAscore2.19
Similarity0.7
CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1cnsc1
C14H16N4O3S
MolWeight320.09
TPSA93.21
logP2.6
QED0.91
SAscore2.71
Similarity0.69
CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccn1-c1nccs1
C17H18N6O3S
MolWeight386.12
TPSA111.03
logP2.56
QED0.71
SAscore2.74
Similarity0.69
CC(C)(C)OC(=O)Nc1cccnc1C(=O)NC(=O)NCc1nccs1
C16H19N5O4S
MolWeight377.12
TPSA122.31
logP2.14
QED0.75
SAscore2.51
Similarity0.68
CC(C)(C)OC(=O)Nc1cccnc1-c1nccs1
C13H15N3O2S
MolWeight277.09
TPSA64.11
logP2.96
QED0.91
SAscore2.38
Similarity0.65
CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1ncccc1C(=O)O
C17H18N4O5
MolWeight358.13
TPSA130.51
logP2.22
QED0.77
SAscore2.27
Similarity0.63
CC(C)(C)OC(=O)Nc1cccnc1C(=O)NCCF
C13H18FN3O3
MolWeight283.13
TPSA80.32
logP1.73
QED0.89
SAscore2.3
Similarity0.6
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)320.37
???
Molecular Refractivity (MR)84.161
???
Volume274
???
Density1.169
???
pKa4.135
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot3
???
nRing2
???
MaxRing6
???
nHet8
???
fChar0
???
nRig13
???
Flexibility0.231
???
Stereo Centers0
???
TPSA93.21
???
logS-4.129
???
logP3.137
???
Medicinal Chemistry
QED0.906
???
SAscore2.263
???
SCscore2.403
???
Fsp30.286
???
NPscore-1.829
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.205
???
MDCK Permeability3.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB80.375%
???
VD0.752
???
BBB Penetration+
???
Fu12.929%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+
???
CYP3A4 substrate---
???
Excretion
CL0.892
???
T1/20.239
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.563
???
IGC500.967
???
LC50FM4.145
???
LC50DM7.799
???
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 Rule1 alert(s)
???
Genotoxic Carcinogenicity Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???