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ENAMINE-ZINC03264699

 MMsINC code: MMs01338909
Type: Ionized
Formula: C27H26NO7S2-
SMILES:   s1c(ccc1S(=O)(=O)N1CCCCC1)/C(=C/c1ccc(OCc2ccc(cc2)C(OC)=O)cc
1)/C(=O)[O-]
InChI:   InChI=1/C27H27NO7S2/c1-34-27(31)21-9-5-20(6-10-21)18-35-22-11-7-19(8-12-22)17-23(26(29)30)24-13-14-25(36-24)37(32,33)28-15-3-2-4-16-28/h5-14,17H,2-4,15-16,18H2,1H3,(H,29,30)/p-1/b23-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.637 g/mol  logS: -6.88369  SlogP: 3.8452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341804  Sterimol/B1: 2.73088  Sterimol/B2: 4.24168  Sterimol/B3: 5.87988
  Sterimol/B4: 6.13802  Sterimol/L: 26.078 
 
 Surface and Volume Properties
  Accessible surface: 858.725  Positive charged surface: 501.558  Negative charged surface: 357.167  Volume: 485.75
  Hydrophobic surface: 676.491  Hydrophilic surface: 182.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01338908
ENAMINE-ZINC03264699