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NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1
NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1
Optimized 10
N=c1c(Nc2ccc(S(N)(=O)=O)cc2)cc(NC2CCCCC2)nc2ncnn12
C18H22N8O2S
MolWeight414.16
TPSA151.15
logP2.14
QED0.5
SAscore2.8
Similarity0.83
NP(=O)(O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1
C17H22N7O2P
MolWeight387.16
TPSA130.46
logP1.55
QED0.49
SAscore3.42
Similarity0.75
Cn1ncncnc(NC2CCCCC2)cc1Nc1ccc(S(N)(=O)=O)cc1
C18H25N7O2S
MolWeight403.18
TPSA127.82
logP2.57
QED0.7
SAscore2.98
Similarity0.72
Cc1cccn2ncnc2nc(NC2CCCCC2)cc1Nc1ccc(S(N)(=O)=O)cc1
C22H27N7O2S
MolWeight453.19
TPSA127.3
logP4.21
QED0.54
SAscore3.04
Similarity0.7
NS(=O)(=O)c1ccc(Nc2cc(N3CCCCCC3)nc3ncnn23)cc1
C17H21N7O2S
MolWeight387.15
TPSA118.51
logP2.31
QED0.7
SAscore2.49
Similarity0.66
NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3nc(NC4CCNCC4)nn23)cc1
C22H31N9O2S
MolWeight485.23
TPSA151.36
logP2.51
QED0.34
SAscore2.9
Similarity0.64
N=c1c2ncnn1C(Nc1ccc(S(N)(=O)=O)cc1)=CC(NC1CCCCC1)=N2
C18H22N8O2S
MolWeight414.16
TPSA151.14
logP1.29
QED0.59
SAscore4.36
Similarity0.63
NS(=O)(=O)c1ccc(Nc2cc(F)ncncnc(NC3CCCCC3)c2)cc1
C19H23FN6O2S
MolWeight418.16
TPSA122.89
logP3.62
QED0.68
SAscore3.01
Similarity0.63
NS(=O)(=O)c1ccc(NC2=CC(NC3CCCCC3)=Nc3ncnn3C#C2)cc1
C19H21N7O2S
MolWeight411.15
TPSA127.29
logP1.53
QED0.66
SAscore3.71
Similarity0.62
CC(C)(C)c1ccc(Nc2cc(NC3CCCCC3)nc3nccn23)cc1
C22H29N5
MolWeight363.24
TPSA54.25
logP6.04
QED0.64
SAscore2.56
Similarity0.54
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)387.47
???
Molecular Refractivity (MR)102.376
???
Volume331
???
Density1.171
???
pKa7.063
???
Check Acidbase
???
nHA8
???
nHD3
???
nRot5
???
nRing4
???
MaxRing9
???
nHet10
???
fChar0
???
nRig24
???
Flexibility0.208
???
Stereo Centers0
???
TPSA127.3
???
logS-4.185
???
logP2.26
???
Medicinal Chemistry
QED0.613
???
SAscore2.558
???
SCscore4.479
???
Fsp30.353
???
NPscore-1.982
???
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 Permeability0.667
???
MDCK Permeability-5.8e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB86.710%
???
VD2.137
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL0.481
???
T1/20.014
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.629
???
IGC501.622
???
LC50FM4.93
???
LC50DM7.18
???
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 Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???