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ENAMINE-ZINC00093456

 MMsINC code: MMs01223900
Type: Neutral
Formula: C13H8N2O2S
SMILES:   S(c1ccc([N+](=O)[O-])cc1C#N)c1ccccc1
InChI:   InChI=1/C13H8N2O2S/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.285 g/mol  logS: -5.3713  SlogP: 3.61768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984862  Sterimol/B1: 3.60703  Sterimol/B2: 3.72434  Sterimol/B3: 4.05264
  Sterimol/B4: 6.63022  Sterimol/L: 13.5213 
 
 Surface and Volume Properties
  Accessible surface: 453.539  Positive charged surface: 186.726  Negative charged surface: 266.814  Volume: 227.375
  Hydrophobic surface: 273.751  Hydrophilic surface: 179.788
 
 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.