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PUBCHEM-ZINC06482081

 MMsINC code: MMs03758452
Type: Neutral
Formula: C11H14O3S
SMILES:   S(=O)(=O)(CC(O)(C=C)C)c1ccccc1
InChI:   InChI=1/C11H14O3S/c1-3-11(2,12)9-15(13,14)10-7-5-4-6-8-10/h3-8,12H,1,9H2,2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -2.14647  SlogP: 1.3973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110888  Sterimol/B1: 2.17913  Sterimol/B2: 3.3242  Sterimol/B3: 4.03895
  Sterimol/B4: 5.29733  Sterimol/L: 13.1453 
 
 Surface and Volume Properties
  Accessible surface: 419.428  Positive charged surface: 222.138  Negative charged surface: 197.29  Volume: 211
  Hydrophobic surface: 288.593  Hydrophilic surface: 130.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.