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CN(C)S(=O)(=O)N1CCN(c2ccnc(CO)n2)CC1
CN(C)S(=O)(=O)N1CCN(c2ccnc(CO)n2)CC1
Optimized 10
CN(C)S(=O)(=O)N1CCN(c2ccnc(OC3C=C3)n2)CC1
C13H19N5O3S
MolWeight325.12
TPSA78.87
logP0.39
QED0.69
SAscore2.91
Similarity0.66
CN(C)S(=O)(=O)N1CCN(c2ccnc(CO)n2)CC1(C)C
C13H23N5O3S
MolWeight329.15
TPSA89.87
logP0.35
QED0.81
SAscore3.11
Similarity0.65
CN(C)S(=O)(=O)N1CCN(c2ccnc(-c3cccc(CO)c3)n2)CC1
C17H23N5O3S
MolWeight377.15
TPSA89.87
logP0.8
QED0.82
SAscore2.37
Similarity0.64
CN(C)S(=O)(=O)N1CCN(c2ccc(-c3ccnc(CO)n3)cc2Cl)CC1
C17H22ClN5O3S
MolWeight411.11
TPSA89.87
logP1.43
QED0.8
SAscore2.55
Similarity0.62
CN(C)S(=O)(=O)N1CCCN(c2ccnc(CO)c2)CC1
C13H22N4O3S
MolWeight314.14
TPSA76.98
logP0.04
QED0.84
SAscore2.39
Similarity0.59
CN(C)S(=O)(=O)N1CCN(c2ccnc(CO)n2)CC1c1cccs1
C15H21N5O3S2
MolWeight383.11
TPSA89.87
logP0.63
QED0.82
SAscore3.37
Similarity0.56
Cc1ccc(-n2c(-c3ccnc(CO)n3)nnc2N2CCN(S(=O)(=O)N(C)C)CC2)s1
C18H24N8O3S2
MolWeight464.14
TPSA120.58
logP0.5
QED0.56
SAscore3.09
Similarity0.54
CN(C)S(=O)(=O)N1CCN(c2ccnc(CO)n2)CC1c1ccccc1
C17H23N5O3S
MolWeight377.15
TPSA89.87
logP0.9
QED0.82
SAscore3.1
Similarity0.54
CN(C)S(=O)(=O)N1CCN(c2ccnc(-c3ccncc3)c2CO)CC1
C17H23N5O3S
MolWeight377.15
TPSA89.87
logP0.6
QED0.82
SAscore2.57
Similarity0.54
CN(C)S(=O)(=O)N1CCN(c2ccnc(C3CC3)c2Cl)CC1
C14H21ClN4O2S
MolWeight344.11
TPSA56.75
logP1.81
QED0.83
SAscore2.58
Similarity0.53
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)301.37
???
Molecular Refractivity (MR)74.348
???
Volume260
???
Density1.159
???
pKa7.18
???
Check Acidbase
???
nHA6
???
nHD1
???
nRot4
???
nRing2
???
MaxRing6
???
nHet9
???
fChar0
???
nRig14
???
Flexibility0.286
???
Stereo Centers0
???
TPSA89.87
???
logS-1.335
???
logP-1.103
???
Medicinal Chemistry
QED0.759
???
SAscore2.549
???
SCscore3.838
???
Fsp30.636
???
NPscore-1.795
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.353
???
MDCK Permeability-1.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB16.123%
???
VD0.815
???
BBB Penetration--
???
Fu70.361%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL0.452
???
T1/20.233
???
Toxicity
hERG Blockers---
???
H-HT+++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.373
???
IGC50-1.238
???
LC50FM2.6
???
LC50DM6.815
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???