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PUBCHEM-ZINC01292922

 MMsINC code: MMs02795818
Type: Neutral
Formula: C16H12N4S
SMILES:   s1c2c(nc1C)cc(Nc1ncnc3c1cccc3)cc2
InChI:   InChI=1/C16H12N4S/c1-10-19-14-8-11(6-7-15(14)21-10)20-16-12-4-2-3-5-13(12)17-9-18-16/h2-9H,1H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.366 g/mol  logS: -4.7434  SlogP: 4.29152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219332  Sterimol/B1: 2.32324  Sterimol/B2: 3.53419  Sterimol/B3: 3.54753
  Sterimol/B4: 5.68962  Sterimol/L: 16.98 
 
 Surface and Volume Properties
  Accessible surface: 511.601  Positive charged surface: 289.913  Negative charged surface: 216.852  Volume: 269.5
  Hydrophobic surface: 419.656  Hydrophilic surface: 91.945
 
 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.