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NCID-ZINC05618623

 MMsINC code: MMs02480975
Type: Neutral
Formula: C22H30O8S2
SMILES:   S(O)(=O)(=O)c1ccc(OCCCCCCCCCCOc2ccc(S(O)(=O)=O)cc2)cc1
InChI:   InChI=1/C22H30O8S2/c23-31(24,25)21-13-9-19(10-14-21)29-17-7-5-3-1-2-4-6-8-18-30-20-11-15-22(16-12-20)32(26,27)28/h9-16H,1-8,17-18H2,(H,23,24,25)(H,26,27,28)

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Potential Energy
Epot(MMFF94)=51.2569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.606 g/mol  logS: -6.24808  SlogP: 3.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0067707  Sterimol/B1: 2.37485  Sterimol/B2: 2.54919  Sterimol/B3: 3.23504
  Sterimol/B4: 5.93982  Sterimol/L: 29.6738 
 
 Surface and Volume Properties
  Accessible surface: 835.581  Positive charged surface: 486.051  Negative charged surface: 349.529  Volume: 430.75
  Hydrophobic surface: 581.399  Hydrophilic surface: 254.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs02480976
NCID-ZINC05618623