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CHEMBLOCK-ZINC04727816

 MMsINC code: MMs00574820
Type: Neutral
Formula: C22H36O6S
SMILES:   s1c(C(O)=O)c(OCC(CCCC)CC)c(OCC(CCCC)CC)c1C(O)=O
InChI:   InChI=1/C22H36O6S/c1-5-9-11-15(7-3)13-27-17-18(28-14-16(8-4)12-10-6-2)20(22(25)26)29-19(17)21(23)24/h15-16H,5-14H2,1-4H3,(H,23,24)(H,25,26)/t15-,16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.59 g/mol  logS: -6.96729  SlogP: 6.3349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110658  Sterimol/B1: 2.47131  Sterimol/B2: 4.09557  Sterimol/B3: 5.03362
  Sterimol/B4: 10.6812  Sterimol/L: 18.22 
 
 Surface and Volume Properties
  Accessible surface: 739.299  Positive charged surface: 518.02  Negative charged surface: 221.279  Volume: 425.75
  Hydrophobic surface: 498.449  Hydrophilic surface: 240.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00574821
CHEMBLOCK-ZINC04727816