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PUBCHEM-ZINC01077556

MMsINC code: MMs02765254

Type: Neutral
Formula: C19H24N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(OCC)cc1)CC)c1ccc(cc1)C
InChI:   InChI=1/C19H24N2O4S/c1-4-21(26(23,24)18-12-6-15(3)7-13-18)14-19(22)20-16-8-10-17(11-9-16)25-5-2/h6-13H,4-5,14H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.1926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.477 g/mol  logS: -4.47359  SlogP: 3.04302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436173  Sterimol/B1: 2.50913  Sterimol/B2: 2.53373  Sterimol/B3: 5.41836
  Sterimol/B4: 6.89763  Sterimol/L: 21.4226 
 
 Surface and Volume Properties
  Accessible surface: 658.179  Positive charged surface: 403.081  Negative charged surface: 255.098  Volume: 358.125
  Hydrophobic surface: 517.848  Hydrophilic surface: 140.331
 
 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.