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PUBCHEM-ZINC03094338

 MMsINC code: MMs02992632
Type: Neutral
Formula: C14H14N2O6S
SMILES:   S(=O)(=O)(Nc1cc(OC)c(OC)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H14N2O6S/c1-21-13-8-3-10(9-14(13)22-2)15-23(19,20)12-6-4-11(5-7-12)16(17)18/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.34 g/mol  logS: -3.93771  SlogP: 2.4128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314378  Sterimol/B1: 2.21038  Sterimol/B2: 4.11123  Sterimol/B3: 5.94373
  Sterimol/B4: 7.17262  Sterimol/L: 13.8054 
 
 Surface and Volume Properties
  Accessible surface: 543.446  Positive charged surface: 310.552  Negative charged surface: 232.894  Volume: 280.625
  Hydrophobic surface: 364.668  Hydrophilic surface: 178.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.