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PUBCHEM-ZINC02870937

 MMsINC code: MMs02948592
Type: Neutral
Formula: C13H20O4S
SMILES:   S(=O)(=O)(Cc1ccccc1)CC(O)COC(C)C
InChI:   InChI=1/C13H20O4S/c1-11(2)17-8-13(14)10-18(15,16)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=53.8608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.365 g/mol  logS: -2.06413  SlogP: 1.6537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370947  Sterimol/B1: 2.51958  Sterimol/B2: 2.64097  Sterimol/B3: 3.96453
  Sterimol/B4: 4.63071  Sterimol/L: 17.5478 
 
 Surface and Volume Properties
  Accessible surface: 528.853  Positive charged surface: 331.594  Negative charged surface: 197.26  Volume: 263.625
  Hydrophobic surface: 396.246  Hydrophilic surface: 132.607
 
 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.