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PUBCHEM-ZINC05828532

 MMsINC code: MMs03403993
Type: Neutral
Formula: C11H24OS2
SMILES:   SC(CCCCCCCCCS)CO
InChI:   InChI=1/C11H24OS2/c12-10-11(14)8-6-4-2-1-3-5-7-9-13/h11-14H,1-10H2/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.444 g/mol  logS: -4.23288  SlogP: 3.3277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0326454  Sterimol/B1: 2.66226  Sterimol/B2: 2.7325  Sterimol/B3: 3.49904
  Sterimol/B4: 4.25135  Sterimol/L: 18.6424 
 
 Surface and Volume Properties
  Accessible surface: 525.028  Positive charged surface: 386.655  Negative charged surface: 138.373  Volume: 253
  Hydrophobic surface: 381.982  Hydrophilic surface: 143.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.