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PUBCHEM-ZINC05354086

 MMsINC code: MMs03246377
Type: Neutral
Formula: C11H12O4S
SMILES:   S(=O)(=O)(C\C=C\C(OC)=O)c1ccccc1
InChI:   InChI=1/C11H12O4S/c1-15-11(12)8-5-9-16(13,14)10-6-3-2-4-7-10/h2-8H,9H2,1H3/b8-5+

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Potential Energy
Epot(MMFF94)=48.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.279 g/mol  logS: -2.43956  SlogP: 1.1895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320357  Sterimol/B1: 2.75388  Sterimol/B2: 3.55492  Sterimol/B3: 3.63212
  Sterimol/B4: 4.09314  Sterimol/L: 15.9291 
 
 Surface and Volume Properties
  Accessible surface: 457.661  Positive charged surface: 262.931  Negative charged surface: 194.729  Volume: 215.375
  Hydrophobic surface: 344.133  Hydrophilic surface: 113.528
 
 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.