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NS(=O)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
NS(=O)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
Optimized 10
NS(=O)(=O)NCCNc1nonc1/C(=C/F)Nc1ccc(F)c(Br)c1
C12H13BrF2N6O3S
MolWeight437.99
TPSA135.17
logP1.22
QED0.46
SAscore3.22
Similarity0.77
NS(=O)(=O)NCCNc1nonc1/C(C=Cc1c(F)cccc1Br)=N/O
C13H14BrFN6O4S
MolWeight448.0
TPSA155.73
logP0.15
QED0.2
SAscore3.31
Similarity0.62
NS(=O)(=O)NCCNc1nonc1/C(=N/O)NC1=CC=C(F)SC=C1
C11H14FN7O4S2
MolWeight391.05
TPSA167.76
logP-0.21
QED0.14
SAscore4.09
Similarity0.62
NS(=O)(=O)NCCNC1=NON/C1=C(/O)Nc1ccc(F)c(Br)c1
C11H14BrFN6O4S
MolWeight424.0
TPSA150.1
logP-0.64
QED0.28
SAscore3.26
Similarity0.59
NS(=O)(=O)NCCNc1nonc1S[C@@H](CO)c1ccc(F)c(Br)c1
C12H15BrFN5O4S2
MolWeight454.97
TPSA143.37
logP0.65
QED0.32
SAscore3.64
Similarity0.59
CSc1onc(-c2nonc2NCCNS(N)(=O)=O)c1Nc1ccc(F)c(Br)c1
C14H15BrFN7O4S2
MolWeight506.98
TPSA161.2
logP2.09
QED0.25
SAscore3.37
Similarity0.56
NS(=O)(=O)NCCNc1nonc1/C(=C/O)Nc1ccc(F)s1
C10H13FN6O4S2
MolWeight364.04
TPSA155.4
logP0.33
QED0.33
SAscore3.67
Similarity0.55
NS(=O)(=O)NCCNc1nonc1/C(C=C1C=C(F)S1)=N/O
C9H11FN6O4S2
MolWeight350.03
TPSA155.73
logP0.37
QED0.23
SAscore3.89
Similarity0.54
NS(=O)(=O)NCCNc1nonc1/C(=N/O)C1=CC=C(F)[SH]1[Sn]
C9H12FN6O4S2Sn
MolWeight470.94
TPSA155.73
logP-0.41
QED0.09
SAscore4.79
Similarity0.53
NS(=O)(=O)NCCN/C(=N\O)c1cc(Br)c(F)cccon1
C10H13BrFN5O4S
MolWeight396.99
TPSA142.84
logP0.04
QED0.18
SAscore3.63
Similarity0.52
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)438.24
???
Molecular Refractivity (MR)89.944
???
Volume301
???
Density1.456
???
pKa7.033
???
Check Acidbase
???
nHA8
???
nHD5
???
nRot7
???
nRing2
???
MaxRing6
???
nHet14
???
fChar0
???
nRig14
???
Flexibility0.5
???
Stereo Centers0
???
TPSA167.76
???
logS-4.482
???
logP0.424
???
Medicinal Chemistry
QED0.136
???
SAscore3.113
???
SCscore4.141
???
Fsp30.182
???
NPscore-2.043
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.482
???
MDCK Permeability-2.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate+
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB85.852%
???
VD0.822
???
BBB Penetration---
???
Fu37.913%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor+
???
CYP2C9 substrate---
???
CYP3A4 inhibitor++
???
CYP3A4 substrate---
???
Excretion
CL0.39
???
T1/20.001
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.356
???
IGC502.306
???
LC50FM3.959
???
LC50DM5.748
???
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 Rule3 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???