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ENAMINE-ZINC03169892

 MMsINC code: MMs01293873
Type: Neutral
Formula: C14H11N7O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1nc2c(nc1Nn1cnnc1)cccc2
InChI:   InChI=1/C14H11N7O2S2/c22-25(23,12-6-3-7-24-12)20-14-13(19-21-8-15-16-9-21)17-10-4-1-2-5-11(10)18-14/h1-9H,(H,17,19)(H,18,20)

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Potential Energy
Epot(MMFF94)=85.6831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.421 g/mol  logS: -2.94711  SlogP: 1.9588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116267  Sterimol/B1: 2.49832  Sterimol/B2: 3.65298  Sterimol/B3: 4.6395
  Sterimol/B4: 9.56991  Sterimol/L: 13.6854 
 
 Surface and Volume Properties
  Accessible surface: 544.59  Positive charged surface: 268.725  Negative charged surface: 275.865  Volume: 298.875
  Hydrophobic surface: 365.312  Hydrophilic surface: 179.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.