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ENAMINE-ZINC05689187

 MMsINC code: MMs01633502
Type: Neutral
Formula: C19H23N3O4S2
SMILES:   S(CC(=O)Nc1ccccc1CC)c1ncc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C19H23N3O4S2/c1-2-15-5-3-4-6-17(15)21-18(23)14-27-19-8-7-16(13-20-19)28(24,25)22-9-11-26-12-10-22/h3-8,13H,2,9-12,14H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.542 g/mol  logS: -4.33656  SlogP: 2.39567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339735  Sterimol/B1: 2.37406  Sterimol/B2: 3.53421  Sterimol/B3: 3.97525
  Sterimol/B4: 7.89601  Sterimol/L: 20.5582 
 
 Surface and Volume Properties
  Accessible surface: 680.699  Positive charged surface: 441.626  Negative charged surface: 239.073  Volume: 376.625
  Hydrophobic surface: 520.232  Hydrophilic surface: 160.467
 
 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.