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ENAMINE-ZINC03237631

 MMsINC code: MMs01322907
Type: Neutral
Formula: C19H22N2O6S2
SMILES:   s1c(ccc1S(=O)(=O)N1CCOCC1)CC(OCC(=O)NCc1ccccc1)=O
InChI:   InChI=1/C19H22N2O6S2/c22-17(20-13-15-4-2-1-3-5-15)14-27-18(23)12-16-6-7-19(28-16)29(24,25)21-8-10-26-11-9-21/h1-7H,8-14H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.525 g/mol  logS: -4.09152  SlogP: 1.43747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0294306  Sterimol/B1: 2.89668  Sterimol/B2: 3.54983  Sterimol/B3: 4.89158
  Sterimol/B4: 5.4464  Sterimol/L: 23.3189 
 
 Surface and Volume Properties
  Accessible surface: 727.669  Positive charged surface: 457.084  Negative charged surface: 270.586  Volume: 380.5
  Hydrophobic surface: 566.795  Hydrophilic surface: 160.874
 
 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.