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ASINEX-ZINC05018024

 MMsINC code: MMs00437041
Type: Neutral
Formula: C13H10N4O3S
SMILES:   S(Oc1cc(-n2nnnc2)ccc1)(=O)(=O)c1ccccc1
InChI:   InChI=1/C13H10N4O3S/c18-21(19,13-7-2-1-3-8-13)20-12-6-4-5-11(9-12)17-10-14-15-16-17/h1-10H

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Potential Energy
Epot(MMFF94)=78.7681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.314 g/mol  logS: -3.15066  SlogP: 1.43  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102118  Sterimol/B1: 2.97263  Sterimol/B2: 3.37706  Sterimol/B3: 3.53843
  Sterimol/B4: 7.02866  Sterimol/L: 11.915 
 
 Surface and Volume Properties
  Accessible surface: 465.603  Positive charged surface: 197.403  Negative charged surface: 234.617  Volume: 250
  Hydrophobic surface: 356.299  Hydrophilic surface: 109.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.