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ENAMINE-ZINC04247266

 MMsINC code: MMs01536988
Type: Neutral
Formula: C16H10N2S
SMILES:   s1c2c(nc1/C(=C/c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C16H10N2S/c17-11-13(10-12-6-2-1-3-7-12)16-18-14-8-4-5-9-15(14)19-16/h1-10H/b13-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.336 g/mol  logS: -4.53605  SlogP: 4.36048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108129  Sterimol/B1: 2.51537  Sterimol/B2: 2.81614  Sterimol/B3: 4.09489
  Sterimol/B4: 4.47603  Sterimol/L: 16.2118 
 
 Surface and Volume Properties
  Accessible surface: 485.669  Positive charged surface: 233.229  Negative charged surface: 252.44  Volume: 253.5
  Hydrophobic surface: 402.133  Hydrophilic surface: 83.536
 
 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.