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PUBCHEM-ZINC04829195

 MMsINC code: MMs03176529
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(=O)(=O)(C([N+](=O)[O-])CC)c1ccccc1
InChI:   InChI=1/C9H11NO4S/c1-2-9(10(11)12)15(13,14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=23.0796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -2.69599  SlogP: 1.4731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110369  Sterimol/B1: 2.78181  Sterimol/B2: 3.66362  Sterimol/B3: 3.99069
  Sterimol/B4: 5.33373  Sterimol/L: 12.3219 
 
 Surface and Volume Properties
  Accessible surface: 394.184  Positive charged surface: 179.084  Negative charged surface: 215.1  Volume: 192.75
  Hydrophobic surface: 264.999  Hydrophilic surface: 129.185
 
 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.