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CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
Optimized 10
CO[C@@]1(NC(=O)C2SC(=C(N)C(=O)O)S2)C(=O)n2c(C(C)=O)cnc2S[C@@H]1C
C15H16N4O6S3
MolWeight444.02
TPSA153.61
logP0.71
QED0.33
SAscore4.79
Similarity0.39
CO[C@]1(NC(=O)C2SC(=C(C)C(N)=O)S2)N=C2SC=C(C(=O)O)N2C1=O
C13H12N4O6S3
MolWeight415.99
TPSA151.39
logP0.14
QED0.41
SAscore4.63
Similarity0.37
CO[C@]1(NC(=O)C2SC(=C(N)C(=O)O)S2)CN(c2nc(C(C)C)ns2)C1=O
C14H17N5O5S3
MolWeight431.04
TPSA147.74
logP1.26
QED0.33
SAscore4.45
Similarity0.34
CO[C@@]1(NC(=O)C2SC(=C(C)C(=O)O)S2)C(=O)N2C(=CC=C1Cl)SC=C2C(N)=O
C16H14ClN3O6S3
MolWeight474.97
TPSA139.03
logP1.63
QED0.4
SAscore4.82
Similarity0.34
COC1(NC(=O)C2SC(=C(N)C(=O)O)S2)C(=O)N(CC(C)C)C1=O
C13H17N3O6S2
MolWeight375.06
TPSA139.03
logP0.58
QED0.24
SAscore3.83
Similarity0.34
CO[C@]1(NC(=O)C2SC(=C(N)C(=O)O)S2)[CH]SCc2ncc(C(F)F)n2C1=O
C14H13F2N4O5S3
MolWeight451.0
TPSA136.54
logP1.96
QED0.44
SAscore4.91
Similarity0.32
COC1(NC(=O)C2SC(=C(N)O)S2)C(=O)N(Cc2nccn2C)C1=O
C13H15N5O5S2
MolWeight385.05
TPSA139.78
logP-0.01
QED0.26
SAscore3.79
Similarity0.32
CO[C@@]1(NC(=O)C2SC(=C(N)C(=O)O)S2)CC(=O)N(c2ncccc2C)C1
C16H18N4O5S2
MolWeight410.07
TPSA134.85
logP0.76
QED0.47
SAscore4.24
Similarity0.31
CO[C@@]1(NC(=O)C2SC(=C(N)C(=O)O)S2)CSC(C(C)=O)=NC1c1ccccc1
C18H19N3O5S3
MolWeight453.05
TPSA131.08
logP2.51
QED0.44
SAscore4.62
Similarity0.3
CO[C](NC(=O)C1SC(=C(N)O)S1)C(=O)n1c(C)ccc1C(=O)O
C13H14N3O6S2
MolWeight372.03
TPSA143.88
logP0.43
QED0.55
SAscore3.85
Similarity0.3
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)575.63
???
Molecular Refractivity (MR)127.985
???
Volume433
???
Density1.329
???
pKa5.143
???
Check Acidacid
???
nHA14
???
nHD4
???
nRot9
???
nRing4
???
MaxRing8
???
nHet19
???
fChar0
???
nRig24
???
Flexibility0.375
???
Stereo Centers2
???
TPSA219.93
???
logS-2.989
???
logP-1.397
???
Medicinal Chemistry
QED0.066
???
SAscore4.483
???
SCscore4.663
???
Fsp30.412
???
NPscore-0.721
???
Lipinski RuleRejected
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule5 alert(s)
???
BMS Rule2 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.668
???
MDCK Permeability-4.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA---
???
F20%---
???
F30%---
???
Distribution
PPB87.741%
???
VD0.136
???
BBB Penetration---
???
Fu14.581%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor-
???
CYP3A4 substrate--
???
Excretion
CL0.589
???
T1/20.173
???
Toxicity
hERG Blockers+
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors-0.314
???
IGC501.911
???
LC50FM4.531
???
LC50DM5.473
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule6 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule2 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor+
???
HIV inhibitor---
???