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ASINEX-ZINC00380738

 MMsINC code: MMs00127398
Type: Neutral
Formula: C11H14O4S
SMILES:   S(=O)(=O)(CC(OC(=O)C)C)c1ccccc1
InChI:   InChI=1/C11H14O4S/c1-9(15-10(2)12)8-16(13,14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=28.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.295 g/mol  logS: -2.26831  SlogP: 1.4119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967041  Sterimol/B1: 2.44861  Sterimol/B2: 2.52666  Sterimol/B3: 4.88664
  Sterimol/B4: 6.27574  Sterimol/L: 13.9231 
 
 Surface and Volume Properties
  Accessible surface: 455.407  Positive charged surface: 241.938  Negative charged surface: 213.47  Volume: 220.25
  Hydrophobic surface: 351.558  Hydrophilic surface: 103.849
 
 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.