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APOLLO-ZINC00166074

 MMsINC code: MMs00048008
Type: Neutral
Formula: C5H4N2S
SMILES:   s1cc(nc1C)C#N
InChI:   InChI=1/C5H4N2S/c1-4-7-5(2-6)3-8-4/h3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.167 g/mol  logS: -0.75065  SlogP: 1.3232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289095  Sterimol/B1: 2.19043  Sterimol/B2: 2.51189  Sterimol/B3: 3.23226
  Sterimol/B4: 4.18505  Sterimol/L: 9.82765 
 
 Surface and Volume Properties
  Accessible surface: 289.577  Positive charged surface: 134.356  Negative charged surface: 155.221  Volume: 112.875
  Hydrophobic surface: 182.365  Hydrophilic surface: 107.212
 
 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.