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PUBCHEM-ZINC02038817

 MMsINC code: MMs02862502
Type: Neutral
Formula: C12H26OS
SMILES:   S(=O)(CCCCCC)CCCCCC
InChI:   InChI=1/C12H26OS/c1-3-5-7-9-11-14(13)12-10-8-6-4-2/h3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.13416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.405 g/mol  logS: -4.00047  SlogP: 3.8957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189427  Sterimol/B1: 2.51001  Sterimol/B2: 2.71267  Sterimol/B3: 3.049
  Sterimol/B4: 3.28191  Sterimol/L: 20.087 
 
 Surface and Volume Properties
  Accessible surface: 526.801  Positive charged surface: 421.915  Negative charged surface: 104.886  Volume: 249.625
  Hydrophobic surface: 452.754  Hydrophilic surface: 74.047
 
 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.