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PUBCHEM-ZINC00120552

 MMsINC code: MMs02633831
Type: Neutral
Formula: C11H14O3S
SMILES:   S(=O)(=O)(C1OCCCC1)c1ccccc1
InChI:   InChI=1/C11H14O3S/c12-15(13,10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11H,4-5,8-9H2/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=48.5789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.296 g/mol  logS: -2.30309  SlogP: 1.9869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12814  Sterimol/B1: 2.91865  Sterimol/B2: 3.47984  Sterimol/B3: 4.58471
  Sterimol/B4: 5.14361  Sterimol/L: 12.4399 
 
 Surface and Volume Properties
  Accessible surface: 419.625  Positive charged surface: 257.728  Negative charged surface: 161.897  Volume: 206.375
  Hydrophobic surface: 362.391  Hydrophilic surface: 57.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.