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CHEMBRIDGE-ZINC01002603

 MMsINC code: MMs00651530
Type: Neutral
Formula: C17H14N6OS
SMILES:   S(Cc1onc(n1)-c1ccc(cc1)C)c1nnnn1-c1ccccc1
InChI:   InChI=1/C17H14N6OS/c1-12-7-9-13(10-8-12)16-18-15(24-20-16)11-25-17-19-21-22-23(17)14-5-3-2-4-6-14/h2-10H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.406 g/mol  logS: -6.71714  SlogP: 3.57942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426572  Sterimol/B1: 3.15906  Sterimol/B2: 3.98596  Sterimol/B3: 4.4373
  Sterimol/B4: 6.27581  Sterimol/L: 18.9852 
 
 Surface and Volume Properties
  Accessible surface: 610.704  Positive charged surface: 284.26  Negative charged surface: 292.484  Volume: 316
  Hydrophobic surface: 484.474  Hydrophilic surface: 126.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.