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NCID-ZINC01589549

 MMsINC code: MMs02244817
Type: Neutral
Formula: C8H9NO4S
SMILES:   S(=O)(=O)(C([N+](=O)[O-])C)c1ccccc1
InChI:   InChI=1/C8H9NO4S/c1-7(9(10)11)14(12,13)8-5-3-2-4-6-8/h2-7H,1H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=22.4948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.229 g/mol  logS: -2.49422  SlogP: 1.083  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127481  Sterimol/B1: 3.49045  Sterimol/B2: 3.6983  Sterimol/B3: 3.93135
  Sterimol/B4: 4.13259  Sterimol/L: 11.3472 
 
 Surface and Volume Properties
  Accessible surface: 362.993  Positive charged surface: 156.399  Negative charged surface: 206.594  Volume: 175.75
  Hydrophobic surface: 226.637  Hydrophilic surface: 136.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.