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APOLLO-ZINC00164976

 MMsINC code: MMs00047592
Type: Neutral
Formula: C6H6N2S
SMILES:   s1cc(nc1CC#N)C
InChI:   InChI=1/C6H6N2S/c1-5-4-9-6(8-5)2-3-7/h4H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.194 g/mol  logS: -0.81212  SlogP: 1.51757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101579  Sterimol/B1: 2.33851  Sterimol/B2: 2.68443  Sterimol/B3: 3.67019
  Sterimol/B4: 4.85574  Sterimol/L: 10.2946 
 
 Surface and Volume Properties
  Accessible surface: 322.926  Positive charged surface: 171.294  Negative charged surface: 151.632  Volume: 130.75
  Hydrophobic surface: 222.522  Hydrophilic surface: 100.404
 
 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.