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PUBCHEM-ZINC05764908

 MMsINC code: MMs03378431
Type: Neutral
Formula: C12H26O2S2
SMILES:   S(=O)(CCCCCCCCCCS(=O)C)C
InChI:   InChI=1/C12H26O2S2/c1-15(13)11-9-7-5-3-4-6-8-10-12-16(2)14/h3-12H2,1-2H3/t15-,16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.47 g/mol  logS: -2.9798  SlogP: 2.8642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172554  Sterimol/B1: 2.69041  Sterimol/B2: 2.76682  Sterimol/B3: 3.27039
  Sterimol/B4: 3.92035  Sterimol/L: 21.7847 
 
 Surface and Volume Properties
  Accessible surface: 570.791  Positive charged surface: 426.471  Negative charged surface: 144.321  Volume: 274.125
  Hydrophobic surface: 502.366  Hydrophilic surface: 68.425
 
 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.