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PUBCHEM-ZINC02039551

 MMsINC code: MMs02862586
Type: Neutral
Formula: C4H2N2S
SMILES:   s1cc(nc1)C#N
InChI:   InChI=1/C4H2N2S/c5-1-4-2-7-3-6-4/h2-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.14 g/mol  logS: -0.75836  SlogP: 1.01478  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.4971e-07  Sterimol/B1: 2.18407  Sterimol/B2: 2.18593  Sterimol/B3: 2.33157
  Sterimol/B4: 3.99838  Sterimol/L: 9.01046 
 
 Surface and Volume Properties
  Accessible surface: 257.459  Positive charged surface: 117.866  Negative charged surface: 139.593  Volume: 96.5
  Hydrophobic surface: 116.481  Hydrophilic surface: 140.978
 
 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.