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PUBCHEM-ZINC05820622

 MMsINC code: MMs03399591
Type: Neutral
Formula: C12H26O2S2
SMILES:   S(S(=O)CCCCCC)(=O)CCCCCC
InChI:   InChI=1/C12H26O2S2/c1-3-5-7-9-11-15(13)16(14)12-10-8-6-4-2/h3-12H2,1-2H3/t15-,16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.47 g/mol  logS: -4.37304  SlogP: 3.5594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154547  Sterimol/B1: 2.55374  Sterimol/B2: 2.72951  Sterimol/B3: 3.03901
  Sterimol/B4: 3.61162  Sterimol/L: 21.7223 
 
 Surface and Volume Properties
  Accessible surface: 574.922  Positive charged surface: 441.381  Negative charged surface: 133.54  Volume: 275.375
  Hydrophobic surface: 438.244  Hydrophilic surface: 136.678
 
 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.