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ASINEX-ZINC00468021

 MMsINC code: MMs00136118
Type: Neutral
Formula: C13H13N3O3S
SMILES:   S(CC(=O)NC1=CNC(=O)NC1=O)c1ccc(cc1)C
InChI:   InChI=1/C13H13N3O3S/c1-8-2-4-9(5-3-8)20-7-11(17)15-10-6-14-13(19)16-12(10)18/h2-6H,7H2,1H3,(H,15,17)(H2,14,16,18,19)

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Potential Energy
Epot(MMFF94)=55.9835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.331 g/mol  logS: -3.94083  SlogP: 0.88412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246108  Sterimol/B1: 2.84283  Sterimol/B2: 3.04287  Sterimol/B3: 3.05318
  Sterimol/B4: 4.63289  Sterimol/L: 18.1299 
 
 Surface and Volume Properties
  Accessible surface: 517.829  Positive charged surface: 284.006  Negative charged surface: 233.822  Volume: 255.625
  Hydrophobic surface: 292.708  Hydrophilic surface: 225.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.