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SIAL-ZINC04526652

 MMsINC code: MMs03916806
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.714 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: 0.240297  Sterimol/B1: 4.92458  Sterimol/B2: 5.22479  Sterimol/B3: 5.42714
  Sterimol/B4: 6.8023  Sterimol/L: 12.4015 
 
 Surface and Volume Properties
  Accessible surface: 584.055  Positive charged surface: 487.239  Negative charged surface: 96.8154  Volume: 333.125
  Hydrophobic surface: 487.239  Hydrophilic surface: 96.816
 
 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.