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ENAMINE-ZINC03221241

 MMsINC code: MMs01313479
Type: Neutral
Formula: C21H20N2O6S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(OCC(=O)Nc2ccccc2)=O)cc1
InChI:   InChI=1/C21H20N2O6S2/c1-23(31(26,27)21-8-5-13-30-21)17-9-11-18(12-10-17)28-15-20(25)29-14-19(24)22-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=136.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.531 g/mol  logS: -5.54229  SlogP: 3.1339  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0159474  Sterimol/B1: 2.89754  Sterimol/B2: 3.71169  Sterimol/B3: 4.40298
  Sterimol/B4: 7.70796  Sterimol/L: 22.0777 
 
 Surface and Volume Properties
  Accessible surface: 734.987  Positive charged surface: 389.658  Negative charged surface: 345.329  Volume: 398.25
  Hydrophobic surface: 579.006  Hydrophilic surface: 155.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.