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PUBCHEM-ZINC05134294

 MMsINC code: MMs03209247
Type: Neutral
Formula: C8H16O2S2
SMILES:   S1CCOCCOCCSCC1
InChI:   InChI=1/C8H16O2S2/c1-2-10-4-6-12-8-7-11-5-3-9-1/h1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.346 g/mol  logS: -2.00842  SlogP: 1.4996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182418  Sterimol/B1: 2.40635  Sterimol/B2: 2.60408  Sterimol/B3: 3.24789
  Sterimol/B4: 7.50343  Sterimol/L: 10.145 
 
 Surface and Volume Properties
  Accessible surface: 383.657  Positive charged surface: 299.981  Negative charged surface: 83.6754  Volume: 199.25
  Hydrophobic surface: 299.981  Hydrophilic surface: 83.676
 
 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.