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PUBCHEM-ZINC03163150

 MMsINC code: MMs03003759
Type: Neutral
Formula: C8H16O4S
SMILES:   S1(=O)(=O)CC(OCCCC)C(O)C1
InChI:   InChI=1/C8H16O4S/c1-2-3-4-12-8-6-13(10,11)5-7(8)9/h7-9H,2-6H2,1H3/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=29.7319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.278 g/mol  logS: -0.83485  SlogP: -0.039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090896  Sterimol/B1: 3.11428  Sterimol/B2: 3.71276  Sterimol/B3: 3.80131
  Sterimol/B4: 4.16539  Sterimol/L: 13.4453 
 
 Surface and Volume Properties
  Accessible surface: 418.174  Positive charged surface: 282.499  Negative charged surface: 135.675  Volume: 190.375
  Hydrophobic surface: 271.394  Hydrophilic surface: 146.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.