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COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1
Optimized 10
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(-c2nccs2)n1
C17H16N6O5S2
MolWeight448.06
TPSA144.34
logP2.21
QED0.58
SAscore2.89
Similarity0.7
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(-c2ncco2)n1
C17H16N6O6S
MolWeight432.09
TPSA157.48
logP1.45
QED0.58
SAscore2.98
Similarity0.7
COC(=O)c1ccccc1[C@H](C)NC(=O)N(C)c1nc(C)nc(OC)n1
C17H21N5O4
MolWeight359.16
TPSA106.54
logP2.14
QED0.81
SAscore3.05
Similarity0.69
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)c(OC)[nH]1
C15H18N4O6S
MolWeight382.09
TPSA130.69
logP1.87
QED0.74
SAscore2.96
Similarity0.68
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(Sc2nccn2C)n1
C18H19N7O5S2
MolWeight477.09
TPSA149.27
logP1.58
QED0.52
SAscore2.97
Similarity0.68
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)n[nH]1
C13H15N5O5S
MolWeight353.08
TPSA134.35
logP1.26
QED0.76
SAscore2.93
Similarity0.66
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nccc(C)n1
C15H16N4O5S
MolWeight364.08
TPSA118.56
logP1.58
QED0.81
SAscore2.53
Similarity0.66
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)c2c(n1)CCC2
C18H20N4O5S
MolWeight404.12
TPSA118.56
logP2.34
QED0.77
SAscore2.72
Similarity0.65
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc2cc(OC)ccc12
C20H20N4O6S
MolWeight444.11
TPSA127.79
logP2.53
QED0.59
SAscore2.6
Similarity0.65
COC(=O)c1ccccc1S(=O)(=O)Nc1nc(C)nc(C)n1
C13H14N4O4S
MolWeight322.07
TPSA111.14
logP1.6
QED0.84
SAscore2.24
Similarity0.58
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)395.4
???
Molecular Refractivity (MR)93.018
???
Volume326
???
Density1.213
???
pKa5.327
???
Check Acidbase
???
nHA9
???
nHD1
???
nRot5
???
nRing2
???
MaxRing6
???
nHet12
???
fChar0
???
nRig16
???
Flexibility0.312
???
Stereo Centers0
???
TPSA140.68
???
logS-3.804
???
logP0.51
???
Medicinal Chemistry
QED0.717
???
SAscore2.683
???
SCscore3.264
???
Fsp30.267
???
NPscore-1.324
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.744
???
MDCK Permeability3.1e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB77.454%
???
VD0.556
???
BBB Penetration---
???
Fu16.455%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL0.531
???
T1/20.694
???
Toxicity
hERG Blockers-
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors0.118
???
IGC501.181
???
LC50FM3.933
???
LC50DM5.931
???
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)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???