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APOLLO-ZINC00166289

 MMsINC code: MMs00048054
Type: Neutral
Formula: C13H10N2S
SMILES:   S(c1ccc(cc1N)C#N)c1ccccc1
InChI:   InChI=1/C13H10N2S/c14-9-10-6-7-13(12(15)8-10)16-11-4-2-1-3-5-11/h1-8H,15H2

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Potential Energy
Epot(MMFF94)=60.0896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.303 g/mol  logS: -4.30195  SlogP: 3.29168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103462  Sterimol/B1: 3.60694  Sterimol/B2: 3.72234  Sterimol/B3: 4.35357
  Sterimol/B4: 5.01206  Sterimol/L: 13.2494 
 
 Surface and Volume Properties
  Accessible surface: 438.618  Positive charged surface: 236.747  Negative charged surface: 201.871  Volume: 219.625
  Hydrophobic surface: 277.877  Hydrophilic surface: 160.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.