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ENAMINE-ZINC02627273

 MMsINC code: MMs01259682
Type: Neutral
Formula: C12H9N3OS2
SMILES:   s1c(cnc1NC(=O)c1cc2scnc2cc1)C
InChI:   InChI=1/C12H9N3OS2/c1-7-5-13-12(18-7)15-11(16)8-2-3-9-10(4-8)17-6-14-9/h2-6H,1H3,(H,13,15,16)

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Potential Energy
Epot(MMFF94)=48.1348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.356 g/mol  logS: -3.82474  SlogP: 3.31352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00334684  Sterimol/B1: 2.19152  Sterimol/B2: 2.51204  Sterimol/B3: 3.79962
  Sterimol/B4: 4.27821  Sterimol/L: 16.9417 
 
 Surface and Volume Properties
  Accessible surface: 476.695  Positive charged surface: 262.373  Negative charged surface: 214.322  Volume: 233.875
  Hydrophobic surface: 358.468  Hydrophilic surface: 118.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.