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ENAMINE-ZINC03208358

 MMsINC code: MMs01306777
Type: Neutral
Formula: C19H22N2O5S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccccc1C(=O)N1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C19H22N2O5S2/c1-2-26-19(23)14-9-11-21(12-10-14)18(22)15-6-3-4-7-16(15)20-28(24,25)17-8-5-13-27-17/h3-8,13-14,20H,2,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=77.9176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.526 g/mol  logS: -4.09611  SlogP: 2.9642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085088  Sterimol/B1: 3.45458  Sterimol/B2: 4.44304  Sterimol/B3: 4.49287
  Sterimol/B4: 7.06868  Sterimol/L: 19.0857 
 
 Surface and Volume Properties
  Accessible surface: 654.977  Positive charged surface: 390.282  Negative charged surface: 264.695  Volume: 369.625
  Hydrophobic surface: 506.306  Hydrophilic surface: 148.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.