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PUBCHEM-ZINC05773910

 MMsINC code: MMs03382320
Type: Neutral
Formula: C15H14N2O6S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H14N2O6S/c18-15(19)12(10-11-6-2-1-3-7-11)16-24(22,23)14-9-5-4-8-13(14)17(20)21/h1-9,12,16H,10H2,(H,18,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=72.7854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.351 g/mol  logS: -3.8383  SlogP: 1.56897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.377483  Sterimol/B1: 2.12082  Sterimol/B2: 3.59111  Sterimol/B3: 5.04314
  Sterimol/B4: 7.47501  Sterimol/L: 11.8378 
 
 Surface and Volume Properties
  Accessible surface: 475.655  Positive charged surface: 240.081  Negative charged surface: 235.574  Volume: 288.125
  Hydrophobic surface: 295.36  Hydrophilic surface: 180.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03382321
PUBCHEM-ZINC05773910