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PUBCHEM-ZINC05820383

 MMsINC code: MMs03399380
Type: Neutral
Formula: C12H26O4S2
SMILES:   S(S(=O)(=O)CCCCCC)(=O)(=O)CCCCCC
InChI:   InChI=1/C12H26O4S2/c1-3-5-7-9-11-17(13,14)18(15,16)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)=37.3739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.468 g/mol  logS: -4.07408  SlogP: 2.8916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180954  Sterimol/B1: 2.85204  Sterimol/B2: 3.04708  Sterimol/B3: 3.04746
  Sterimol/B4: 3.43813  Sterimol/L: 21.7573 
 
 Surface and Volume Properties
  Accessible surface: 584.926  Positive charged surface: 393.088  Negative charged surface: 191.838  Volume: 285.75
  Hydrophobic surface: 429.029  Hydrophilic surface: 155.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.