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SIAL-ZINC04526650

 MMsINC code: MMs03916805
Type: Neutral
Formula: C14H28O6S2
SMILES:   SCC1OCCOCCOCCOCCOCCOC1CS
InChI:   InChI=1/C14H28O6S2/c21-11-13-14(12-22)20-10-8-18-6-4-16-2-1-15-3-5-17-7-9-19-13/h13-14,21-22H,1-12H2/t13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.504 g/mol  logS: -2.57214  SlogP: 0.6964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13237  Sterimol/B1: 4.01039  Sterimol/B2: 4.71045  Sterimol/B3: 5.96366
  Sterimol/B4: 6.39489  Sterimol/L: 14.5134 
 
 Surface and Volume Properties
  Accessible surface: 588.05  Positive charged surface: 495.417  Negative charged surface: 92.6323  Volume: 331.875
  Hydrophobic surface: 493.364  Hydrophilic surface: 94.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.