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PUBCHEM-ZINC06045051

 MMsINC code: MMs03511540
Type: Neutral
Formula: C11H11N3OS2
SMILES:   s1cc(nc1SCC(=O)Nc1ccncc1)C
InChI:   InChI=1/C11H11N3OS2/c1-8-6-16-11(13-8)17-7-10(15)14-9-2-4-12-5-3-9/h2-6H,7H2,1H3,(H,12,14,15)

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Potential Energy
Epot(MMFF94)=52.9861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.361 g/mol  logS: -2.92933  SlogP: 2.57732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121444  Sterimol/B1: 2.48501  Sterimol/B2: 2.88891  Sterimol/B3: 3.3779
  Sterimol/B4: 4.25565  Sterimol/L: 16.808 
 
 Surface and Volume Properties
  Accessible surface: 485.692  Positive charged surface: 290.276  Negative charged surface: 195.417  Volume: 234.125
  Hydrophobic surface: 361.824  Hydrophilic surface: 123.868
 
 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.