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KEYORGANICS-ZINC02243938

 MMsINC code: MMs02109964
Type: Neutral
Formula: C8H8N2S
SMILES:   S(C)c1ccc(N)cc1C#N
InChI:   InChI=1/C8H8N2S/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.232 g/mol  logS: -2.47809  SlogP: 1.86238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143763  Sterimol/B1: 2.37356  Sterimol/B2: 2.37655  Sterimol/B3: 3.38949
  Sterimol/B4: 6.35526  Sterimol/L: 11.1689 
 
 Surface and Volume Properties
  Accessible surface: 352.13  Positive charged surface: 189.59  Negative charged surface: 162.54  Volume: 159.5
  Hydrophobic surface: 185.219  Hydrophilic surface: 166.911
 
 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.