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ENAMINE-ZINC03556119

 MMsINC code: MMs01506454
Type: Neutral
Formula: C16H13N5OS
SMILES:   S(Cc1ccc(cc1)C#N)c1nnnn1-c1ccc(OC)cc1
InChI:   InChI=1/C16H13N5OS/c1-22-15-8-6-14(7-9-15)21-16(18-19-20-21)23-11-13-4-2-12(10-17)3-5-13/h2-9H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.38 g/mol  logS: -4.84568  SlogP: 3.10128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620726  Sterimol/B1: 2.22707  Sterimol/B2: 3.51199  Sterimol/B3: 3.92114
  Sterimol/B4: 9.29822  Sterimol/L: 16.0834 
 
 Surface and Volume Properties
  Accessible surface: 571.976  Positive charged surface: 294.362  Negative charged surface: 243.742  Volume: 295.125
  Hydrophobic surface: 411.02  Hydrophilic surface: 160.956
 
 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.