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PUBCHEM-ZINC05681102

 MMsINC code: MMs03345846
Type: Neutral
Formula: C14H14N2O5S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1OC)Cc1ccccc1
InChI:   InChI=1/C14H14N2O5S/c1-21-14-9-12(16(17)18)7-8-13(14)15-22(19,20)10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.341 g/mol  logS: -3.83137  SlogP: 2.8117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726477  Sterimol/B1: 2.49091  Sterimol/B2: 2.57255  Sterimol/B3: 4.66161
  Sterimol/B4: 7.96961  Sterimol/L: 15.2249 
 
 Surface and Volume Properties
  Accessible surface: 528.346  Positive charged surface: 278.032  Negative charged surface: 250.314  Volume: 273.5
  Hydrophobic surface: 368.174  Hydrophilic surface: 160.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.