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NCID-ZINC01627740

 MMsINC code: MMs02273746
Type: Neutral
Formula: C19H21N3O6S
SMILES:   S(=O)(=O)(N(CCC(=O)NCC)C(O)=O)c1ccc(NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C19H21N3O6S/c1-2-20-17(23)12-13-22(19(25)26)29(27,28)16-10-8-15(9-11-16)21-18(24)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,20,23)(H,21,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.458 g/mol  logS: -3.72025  SlogP: 2.1338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476046  Sterimol/B1: 2.22767  Sterimol/B2: 3.88998  Sterimol/B3: 4.36097
  Sterimol/B4: 10.7433  Sterimol/L: 17.8468 
 
 Surface and Volume Properties
  Accessible surface: 667.608  Positive charged surface: 370.641  Negative charged surface: 296.967  Volume: 367.375
  Hydrophobic surface: 432.813  Hydrophilic surface: 234.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.