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CHEMBRIDGE-ZINC01058018

 MMsINC code: MMs00655312
Type: Neutral
Formula: C16H14N6OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2cc3[nH]ncc3cc2)n1C
InChI:   InChI=1/C16H14N6OS2/c1-22-15(13-3-2-6-24-13)20-21-16(22)25-9-14(23)18-11-5-4-10-8-17-19-12(10)7-11/h2-8H,9H2,1H3,(H,17,19)(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.461 g/mol  logS: -6.08789  SlogP: 3.5099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011918  Sterimol/B1: 2.1249  Sterimol/B2: 2.5667  Sterimol/B3: 3.37259
  Sterimol/B4: 6.12171  Sterimol/L: 21.2278 
 
 Surface and Volume Properties
  Accessible surface: 607.423  Positive charged surface: 346.25  Negative charged surface: 256.248  Volume: 320.875
  Hydrophobic surface: 429.793  Hydrophilic surface: 177.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.