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PUBCHEM-ZINC02172939

 MMsINC code: MMs02880891
Type: Neutral
Formula: C7H16O2S
SMILES:   S(=O)(=O)(CCCCC)CC
InChI:   InChI=1/C7H16O2S/c1-3-5-6-7-10(8,9)4-2/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.953365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.269 g/mol  logS: -1.58834  SlogP: 1.6113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509687  Sterimol/B1: 2.41823  Sterimol/B2: 3.03525  Sterimol/B3: 3.0359
  Sterimol/B4: 3.46985  Sterimol/L: 13.8083 
 
 Surface and Volume Properties
  Accessible surface: 381.425  Positive charged surface: 256.578  Negative charged surface: 124.847  Volume: 169
  Hydrophobic surface: 278.232  Hydrophilic surface: 103.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.