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CHEMBLOCK-ZINC04727816

 MMsINC code: MMs00574821
Type: Ionized
Formula: C22H34O6S-2
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)/p-2/t15-,16+

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Potential Energy
Epot(MMFF94)=60.5257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.574 g/mol  logS: -7.48819  SlogP: 3.6655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195374  Sterimol/B1: 2.13601  Sterimol/B2: 5.34022  Sterimol/B3: 5.35012
  Sterimol/B4: 11.9209  Sterimol/L: 15.469 
 
 Surface and Volume Properties
  Accessible surface: 714.003  Positive charged surface: 440.324  Negative charged surface: 273.679  Volume: 426.625
  Hydrophobic surface: 478.262  Hydrophilic surface: 235.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs00574820
CHEMBLOCK-ZINC04727816