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ENAMINE-ZINC06640343

 MMsINC code: MMs01688964
Type: Neutral
Formula: C12H11N5S2
SMILES:   s1c(ncc1CSc1nc([nH]n1)N)-c1ccccc1
InChI:   InChI=1/C12H11N5S2/c13-11-15-12(17-16-11)18-7-9-6-14-10(19-9)8-4-2-1-3-5-8/h1-6H,7H2,(H3,13,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.387 g/mol  logS: -5.40525  SlogP: 3.0691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237338  Sterimol/B1: 2.92854  Sterimol/B2: 3.22403  Sterimol/B3: 3.47904
  Sterimol/B4: 4.72129  Sterimol/L: 18.6074 
 
 Surface and Volume Properties
  Accessible surface: 522.794  Positive charged surface: 301.719  Negative charged surface: 221.076  Volume: 253
  Hydrophobic surface: 296.357  Hydrophilic surface: 226.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.