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PUBCHEM-ZINC04637867

 MMsINC code: MMs03144138
Type: Neutral
Formula: C14H13N3OS
SMILES:   S(Cc1ccccc1C)C=1NC(=O)C(C#N)=C(N=1)C
InChI:   InChI=1/C14H13N3OS/c1-9-5-3-4-6-11(9)8-19-14-16-10(2)12(7-15)13(18)17-14/h3-6H,8H2,1-2H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.344 g/mol  logS: -4.64938  SlogP: 2.778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117145  Sterimol/B1: 2.24335  Sterimol/B2: 2.77028  Sterimol/B3: 5.22744
  Sterimol/B4: 5.64221  Sterimol/L: 16.302 
 
 Surface and Volume Properties
  Accessible surface: 500.639  Positive charged surface: 269.726  Negative charged surface: 230.913  Volume: 257
  Hydrophobic surface: 318.441  Hydrophilic surface: 182.198
 
 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.