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ENAMINE-ZINC00177352

 MMsINC code: MMs01226221
Type: Neutral
Formula: C16H13N3OS
SMILES:   S(CC(=O)Nc1ccccc1)c1ncnc2c1cccc2
InChI:   InChI=1/C16H13N3OS/c20-15(19-12-6-2-1-3-7-12)10-21-16-13-8-4-5-9-14(13)17-11-18-16/h1-9,11H,10H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.366 g/mol  logS: -5.46351  SlogP: 3.3606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114636  Sterimol/B1: 2.65518  Sterimol/B2: 2.66017  Sterimol/B3: 3.71087
  Sterimol/B4: 5.89832  Sterimol/L: 17.7438 
 
 Surface and Volume Properties
  Accessible surface: 528.252  Positive charged surface: 309.576  Negative charged surface: 214.127  Volume: 275.25
  Hydrophobic surface: 394.596  Hydrophilic surface: 133.656
 
 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.