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KEYORGANICS-ZINC01394927

 MMsINC code: MMs02102398
Type: Neutral
Formula: C12H9N3S
SMILES:   s1cc(nc1-n1nccc1)-c1ccccc1
InChI:   InChI=1/C12H9N3S/c1-2-5-10(6-3-1)11-9-16-12(14-11)15-8-4-7-13-15/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.291 g/mol  logS: -3.40534  SlogP: 2.9958  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.31998e-07  Sterimol/B1: 2.18366  Sterimol/B2: 2.18634  Sterimol/B3: 3.38251
  Sterimol/B4: 5.49735  Sterimol/L: 14.5753 
 
 Surface and Volume Properties
  Accessible surface: 436.72  Positive charged surface: 220.061  Negative charged surface: 216.66  Volume: 214.375
  Hydrophobic surface: 383.531  Hydrophilic surface: 53.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.