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O=C(Nc1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1)Nc1nccs1
O=C(Nc1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1)Nc1nccs1
Optimized 10
O=C(Nc1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1)Nc1ncccn1
C20H21N7O3S
MolWeight439.14
TPSA120.42
logP1.83
QED0.62
SAscore2.25
Similarity0.77
O=C(Nc1cccc(S(=O)(=O)N2CCN(C=Nc3ccccc3)CC2)c1)Nc1nccs1
C21H22N6O3S2
MolWeight470.12
TPSA107.0
logP2.57
QED0.42
SAscore2.61
Similarity0.7
O=C(Nc1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1)c1csnn1
C18H18N6O3S2
MolWeight430.09
TPSA108.39
logP1.51
QED0.66
SAscore2.35
Similarity0.69
O=C(Nc1cccc(S(=O)(=O)N2CC[C@@H]2c2ccccn2)c1)Nc1nccs1
C18H17N5O3S2
MolWeight415.08
TPSA104.29
logP2.65
QED0.67
SAscore2.89
Similarity0.68
CN1CCN(S(=O)(=O)c2cccc(NC(=O)Nc3ncccc3F)c2)CC1
C17H20FN5O3S
MolWeight393.13
TPSA94.64
logP0.89
QED0.83
SAscore2.19
Similarity0.58
O=C1CN(S(=O)(=O)c2cccc(NC(=O)Nc3nccs3)c2)CCN1
C14H15N5O4S2
MolWeight381.06
TPSA120.5
logP0.63
QED0.73
SAscore2.37
Similarity0.58
O=C(Nc1cccc(S(=O)(=O)N2C=CC=CC2)c1)Nc1nccs1
C15H14N4O3S2
MolWeight362.05
TPSA91.4
logP2.49
QED0.87
SAscore2.81
Similarity0.56
O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)Nc1nccs1
C16H13FN4O3S2
MolWeight392.04
TPSA100.19
logP3.4
QED0.62
SAscore2.07
Similarity0.55
CN1CCN(c2cccc(NC(=O)Nc3nccs3)c2)CC1
C15H19N5OS
MolWeight317.13
TPSA60.5
logP2.61
QED0.91
SAscore2.06
Similarity0.54
CC1CNCCN1S(=O)(=O)c1cccc(NC(=O)Nc2cccs2)c1
C16H20N4O3S2
MolWeight380.1
TPSA90.54
logP1.74
QED0.76
SAscore2.9
Similarity0.44
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)444.54
???
Molecular Refractivity (MR)116.406
???
Volume367
???
Density1.211
???
pKa4.979
???
Check Acidbase
???
nHA7
???
nHD2
???
nRot5
???
nRing4
???
MaxRing6
???
nHet11
???
fChar0
???
nRig26
???
Flexibility0.192
???
Stereo Centers0
???
TPSA107.53
???
logS-4.576
???
logP2.693
???
Medicinal Chemistry
QED0.627
???
SAscore2.256
???
SCscore4.663
???
Fsp30.211
???
NPscore-2.846
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.79
???
MDCK Permeability-3.1e-06
???
Pgp-inhibitor+++
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.930%
???
VD0.672
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor++
???
CYP3A4 substrate+++
???
Excretion
CL0.697
???
T1/20.087
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.78
???
IGC501.9
???
LC50FM5.282
???
LC50DM5.685
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???