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PUBCHEM-ZINC03200217

 MMsINC code: MMs03007430
Type: Neutral
Formula: C15H15NO5S
SMILES:   S(Oc1ccccc1)(=O)(=O)CC(C[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C15H15NO5S/c17-16(18)11-14(13-7-3-1-4-8-13)12-22(19,20)21-15-9-5-2-6-10-15/h1-10,14H,11-12H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=81.7666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.353 g/mol  logS: -4.12299  SlogP: 2.4557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124939  Sterimol/B1: 2.68746  Sterimol/B2: 3.78164  Sterimol/B3: 4.31938
  Sterimol/B4: 6.84838  Sterimol/L: 14.2581 
 
 Surface and Volume Properties
  Accessible surface: 514.467  Positive charged surface: 239.337  Negative charged surface: 275.13  Volume: 277.625
  Hydrophobic surface: 379.253  Hydrophilic surface: 135.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.