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PUBCHEM-ZINC00563697

 MMsINC code: MMs02704397
Type: Neutral
Formula: C17H14N2OS
SMILES:   s1ccnc1N(C(=O)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C17H14N2OS/c20-16(13-14-7-3-1-4-8-14)19(17-18-11-12-21-17)15-9-5-2-6-10-15/h1-12H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -4.60558  SlogP: 4.05047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127415  Sterimol/B1: 3.48934  Sterimol/B2: 3.57914  Sterimol/B3: 3.78478
  Sterimol/B4: 7.5426  Sterimol/L: 13.9791 
 
 Surface and Volume Properties
  Accessible surface: 534.279  Positive charged surface: 299.679  Negative charged surface: 234.6  Volume: 280.625
  Hydrophobic surface: 506.782  Hydrophilic surface: 27.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.