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PUBCHEM-ZINC01095295

 MMsINC code: MMs02768795
Type: Neutral
Formula: C7H4N2O2S
SMILES:   S(C#N)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H4N2O2S/c8-5-12-7-3-1-6(2-4-7)9(10)11/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.187 g/mol  logS: -3.62984  SlogP: 2.16798  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.09599e-07  Sterimol/B1: 2.18495  Sterimol/B2: 2.18505  Sterimol/B3: 2.99577
  Sterimol/B4: 4.84271  Sterimol/L: 11.7829 
 
 Surface and Volume Properties
  Accessible surface: 340.233  Positive charged surface: 109.675  Negative charged surface: 230.558  Volume: 149.5
  Hydrophobic surface: 180.786  Hydrophilic surface: 159.447
 
 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.