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PUBCHEM-ZINC05821382

 MMsINC code: MMs03400435
Type: Neutral
Formula: C7H14O2S
SMILES:   S(CC(OCCCC)=O)C
InChI:   InChI=1/C7H14O2S/c1-3-4-5-9-7(8)6-10-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.253 g/mol  logS: -2.03479  SlogP: 1.6927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0290406  Sterimol/B1: 2.11332  Sterimol/B2: 2.37495  Sterimol/B3: 2.37595
  Sterimol/B4: 3.92148  Sterimol/L: 15.0168 
 
 Surface and Volume Properties
  Accessible surface: 395.926  Positive charged surface: 267.469  Negative charged surface: 128.457  Volume: 166.25
  Hydrophobic surface: 294.663  Hydrophilic surface: 101.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.