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IBS-ZINC05451285

 MMsINC code: MMs01948038
Type: Neutral
Formula: C11H9N5O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(-n2nnnc2)ccc1
InChI:   InChI=1/C11H9N5O2S2/c17-20(18,11-5-2-6-19-11)13-9-3-1-4-10(7-9)16-8-12-14-15-16/h1-8,13H

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Potential Energy
Epot(MMFF94)=55.7961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.358 g/mol  logS: -2.68018  SlogP: 1.5246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19069  Sterimol/B1: 2.40461  Sterimol/B2: 2.78104  Sterimol/B3: 4.96813
  Sterimol/B4: 6.44727  Sterimol/L: 12.4568 
 
 Surface and Volume Properties
  Accessible surface: 473.764  Positive charged surface: 187.785  Negative charged surface: 252.885  Volume: 246.375
  Hydrophobic surface: 343.3  Hydrophilic surface: 130.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.