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ENAMINE-ZINC03538076

 MMsINC code: MMs01497231
Type: Neutral
Formula: C15H13N3OS
SMILES:   s1ccc(C#N)c1NC(=O)CN1CCc2c1cccc2
InChI:   InChI=1/C15H13N3OS/c16-9-12-6-8-20-15(12)17-14(19)10-18-7-5-11-3-1-2-4-13(11)18/h1-4,6,8H,5,7,10H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.355 g/mol  logS: -3.80853  SlogP: 2.62095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076811  Sterimol/B1: 3.22478  Sterimol/B2: 3.60855  Sterimol/B3: 4.42947
  Sterimol/B4: 5.08703  Sterimol/L: 15.9478 
 
 Surface and Volume Properties
  Accessible surface: 514.499  Positive charged surface: 288.17  Negative charged surface: 226.329  Volume: 264
  Hydrophobic surface: 394.047  Hydrophilic surface: 120.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.