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PUBCHEM-ZINC02849728

 MMsINC code: MMs02937559
Type: Neutral
Formula: C14H14N2O6S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1ccc(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C14H14N2O6S/c1-21-11-5-3-10(4-6-11)15-23(19,20)14-8-7-12(22-2)9-13(14)16(17)18/h3-9,15H,1-2H3

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Potential Energy
Epot(MMFF94)=88.8237 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: 0.120739  Sterimol/B1: 2.26666  Sterimol/B2: 3.85304  Sterimol/B3: 4.68225
  Sterimol/B4: 8.75439  Sterimol/L: 13.2004 
 
 Surface and Volume Properties
  Accessible surface: 524.831  Positive charged surface: 304.579  Negative charged surface: 220.252  Volume: 279.5
  Hydrophobic surface: 371.776  Hydrophilic surface: 153.055
 
 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.