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ENAMINE-ZINC03370362

 MMsINC code: MMs01401400
Type: Neutral
Formula: C15H9N3OS
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1cc(ccc1)C#N
InChI:   InChI=1/C15H9N3OS/c16-8-10-2-1-3-12(6-10)18-15(19)11-4-5-13-14(7-11)20-9-17-13/h1-7,9H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.323 g/mol  logS: -4.39091  SlogP: 3.42028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015159  Sterimol/B1: 2.37513  Sterimol/B2: 2.691  Sterimol/B3: 3.21522
  Sterimol/B4: 6.5412  Sterimol/L: 16.2562 
 
 Surface and Volume Properties
  Accessible surface: 491.18  Positive charged surface: 248.118  Negative charged surface: 243.063  Volume: 251.75
  Hydrophobic surface: 319.259  Hydrophilic surface: 171.921
 
 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.