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PUBCHEM-ZINC05820382

 MMsINC code: MMs03399379
Type: Neutral
Formula: C7H16O3S
SMILES:   S(OC)(=O)(=O)CCCCCC
InChI:   InChI=1/C7H16O3S/c1-3-4-5-6-7-11(8,9)10-2/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.65397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.268 g/mol  logS: -2.03091  SlogP: 1.5429  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0555089  Sterimol/B1: 2.85372  Sterimol/B2: 3.07786  Sterimol/B3: 3.30591
  Sterimol/B4: 4.02221  Sterimol/L: 13.9654 
 
 Surface and Volume Properties
  Accessible surface: 394.181  Positive charged surface: 278.082  Negative charged surface: 116.099  Volume: 174.625
  Hydrophobic surface: 292.912  Hydrophilic surface: 101.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.