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SIAL-ZINC02170791

 MMsINC code: MMs03914101
Type: Neutral
Formula: C12H18O4S
SMILES:   S(OCCC(OC)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C12H18O4S/c1-10-4-6-12(7-5-10)17(13,14)16-9-8-11(2)15-3/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=41.6498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.338 g/mol  logS: -2.92567  SlogP: 2.12532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124994  Sterimol/B1: 2.48804  Sterimol/B2: 3.51213  Sterimol/B3: 4.74844
  Sterimol/B4: 7.10119  Sterimol/L: 13.6395 
 
 Surface and Volume Properties
  Accessible surface: 496.456  Positive charged surface: 306.752  Negative charged surface: 189.704  Volume: 243.75
  Hydrophobic surface: 395.563  Hydrophilic surface: 100.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.