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ENAMINE-ZINC03344997

 MMsINC code: MMs01385650
Type: Neutral
Formula: C13H11N5O2S
SMILES:   S(=O)(=O)(Nc1ccc(-n2nnnc2)cc1)c1ccccc1
InChI:   InChI=1/C13H11N5O2S/c19-21(20,13-4-2-1-3-5-13)15-11-6-8-12(9-7-11)18-10-14-16-17-18/h1-10,15H

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Potential Energy
Epot(MMFF94)=49.2569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.33 g/mol  logS: -2.71517  SlogP: 1.4631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123737  Sterimol/B1: 2.5108  Sterimol/B2: 3.14609  Sterimol/B3: 3.95516
  Sterimol/B4: 6.89915  Sterimol/L: 13.8679 
 
 Surface and Volume Properties
  Accessible surface: 489.815  Positive charged surface: 222.755  Negative charged surface: 233.678  Volume: 257.625
  Hydrophobic surface: 357.054  Hydrophilic surface: 132.761
 
 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.