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ACROSORGANICS-ZINC02558965

 MMsINC code: MMs00014274
Type: Neutral
Formula: C11H16O4S
SMILES:   S(OCC(O)CC)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C11H16O4S/c1-3-10(12)8-15-16(13,14)11-6-4-9(2)5-7-11/h4-7,10,12H,3,8H2,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=41.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -2.58049  SlogP: 1.47122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999905  Sterimol/B1: 2.8596  Sterimol/B2: 3.06498  Sterimol/B3: 3.89012
  Sterimol/B4: 6.52912  Sterimol/L: 14.0594 
 
 Surface and Volume Properties
  Accessible surface: 468.059  Positive charged surface: 265.52  Negative charged surface: 202.539  Volume: 223.25
  Hydrophobic surface: 333.054  Hydrophilic surface: 135.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.