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PUBCHEM-ZINC00039692

 MMsINC code: MMs02628633
Type: Neutral
Formula: C8H9NO4S
SMILES:   S(=O)(=O)(NC(OC)=O)c1ccccc1
InChI:   InChI=1/C8H9NO4S/c1-13-8(10)9-14(11,12)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=-26.0693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.229 g/mol  logS: -1.88688  SlogP: 0.7313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146196  Sterimol/B1: 2.68364  Sterimol/B2: 2.93343  Sterimol/B3: 4.56907
  Sterimol/B4: 5.94832  Sterimol/L: 11.4832 
 
 Surface and Volume Properties
  Accessible surface: 385.974  Positive charged surface: 226.594  Negative charged surface: 159.38  Volume: 178.375
  Hydrophobic surface: 264.301  Hydrophilic surface: 121.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.