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PUBCHEM-ZINC00334382

 MMsINC code: MMs02657347
Type: Neutral
Formula: C5H2N2O2S
SMILES:   s1cc([N+](=O)[O-])cc1C#N
InChI:   InChI=1/C5H2N2O2S/c6-2-5-1-4(3-10-5)7(8)9/h1,3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.149 g/mol  logS: -2.33271  SlogP: 1.52798  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.57501e-07  Sterimol/B1: 2.1838  Sterimol/B2: 2.1862  Sterimol/B3: 3.09938
  Sterimol/B4: 4.69352  Sterimol/L: 10.8424 
 
 Surface and Volume Properties
  Accessible surface: 298.609  Positive charged surface: 87.1747  Negative charged surface: 211.434  Volume: 119.875
  Hydrophobic surface: 130.918  Hydrophilic surface: 167.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.