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ACROSORGANICS-ZINC02516984

 MMsINC code: MMs00013892
Type: Neutral
Formula: C11H14O4S
SMILES:   S(OCC(O)C=C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C11H14O4S/c1-3-10(12)8-15-16(13,14)11-6-4-9(2)5-7-11/h3-7,10,12H,1,8H2,2H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=48.7485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.295 g/mol  logS: -2.54774  SlogP: 1.24722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792291  Sterimol/B1: 2.62115  Sterimol/B2: 2.96955  Sterimol/B3: 4.12696
  Sterimol/B4: 6.57675  Sterimol/L: 13.9343 
 
 Surface and Volume Properties
  Accessible surface: 457.127  Positive charged surface: 233.162  Negative charged surface: 223.965  Volume: 220.25
  Hydrophobic surface: 295.932  Hydrophilic surface: 161.195
 
 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.