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PUBCHEM-ZINC01475648

 MMsINC code: MMs02811503
Type: Neutral
Formula: C9H9NO6S
SMILES:   S(=O)(=O)(CC(OC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H9NO6S/c1-16-9(11)6-17(14,15)8-5-3-2-4-7(8)10(12)13/h2-5H,6H2,1H3

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Potential Energy
Epot(MMFF94)=61.1676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.238 g/mol  logS: -2.72397  SlogP: 0.5415  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.059272  Sterimol/B1: 2.35223  Sterimol/B2: 4.00173  Sterimol/B3: 4.34975
  Sterimol/B4: 4.95797  Sterimol/L: 13.7191 
 
 Surface and Volume Properties
  Accessible surface: 424.973  Positive charged surface: 217.303  Negative charged surface: 207.67  Volume: 201.25
  Hydrophobic surface: 279.03  Hydrophilic surface: 145.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.