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PUBCHEM-ZINC04948609

 MMsINC code: MMs03185576
Type: Neutral
Formula: C8H18O3S
SMILES:   S(=O)(CC(O)COC)CCCC
InChI:   InChI=1/C8H18O3S/c1-3-4-5-12(10)7-8(9)6-11-2/h8-9H,3-7H2,1-2H3/t8-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=28.4465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.295 g/mol  logS: -0.83549  SlogP: 0.5425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040953  Sterimol/B1: 3.03616  Sterimol/B2: 3.16514  Sterimol/B3: 3.22239
  Sterimol/B4: 3.33905  Sterimol/L: 16.1644 
 
 Surface and Volume Properties
  Accessible surface: 440.596  Positive charged surface: 352.98  Negative charged surface: 87.6163  Volume: 193.875
  Hydrophobic surface: 337.46  Hydrophilic surface: 103.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.