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ENAMINE-ZINC03256404

 MMsINC code: MMs01333737
Type: Neutral
Formula: C20H20N2O5S2
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)Nc2ccccc2OC)cc1
InChI:   InChI=1/C20H20N2O5S2/c1-22(29(24,25)20-8-5-13-28-20)15-9-11-16(12-10-15)27-14-19(23)21-17-6-3-4-7-18(17)26-2/h3-13H,14H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=143.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.521 g/mol  logS: -5.1845  SlogP: 3.5993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214342  Sterimol/B1: 2.39269  Sterimol/B2: 3.03221  Sterimol/B3: 4.87546
  Sterimol/B4: 7.82744  Sterimol/L: 19.6699 
 
 Surface and Volume Properties
  Accessible surface: 687.461  Positive charged surface: 394.005  Negative charged surface: 293.456  Volume: 379.75
  Hydrophobic surface: 572.926  Hydrophilic surface: 114.535
 
 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.