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PUBCHEM-ZINC00371386

 MMsINC code: MMs02665690
Type: Neutral
Formula: C14H14N2O6S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])cc(OC)c1)c1ccc(OC)cc1
InChI:   InChI=1/C14H14N2O6S/c1-21-12-3-5-14(6-4-12)23(19,20)15-10-7-11(16(17)18)9-13(8-10)22-2/h3-9,15H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4949 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: 0.239374  Sterimol/B1: 2.27612  Sterimol/B2: 4.42875  Sterimol/B3: 4.82402
  Sterimol/B4: 8.59545  Sterimol/L: 12.8479 
 
 Surface and Volume Properties
  Accessible surface: 535.79  Positive charged surface: 301.93  Negative charged surface: 233.86  Volume: 279.875
  Hydrophobic surface: 358.563  Hydrophilic surface: 177.227
 
 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.