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ENAMINE-ZINC03346949

 MMsINC code: MMs01386982
Type: Neutral
Formula: C23H23N3O5S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1ccc(NC(=O)CNC(=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C23H23N3O5S/c1-16-4-3-5-17(14-16)23(28)24-15-22(27)25-18-8-12-21(13-9-18)32(29,30)26-19-6-10-20(31-2)11-7-19/h3-14,26H,15H2,1-2H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.519 g/mol  logS: -5.71358  SlogP: 3.17292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535738  Sterimol/B1: 3.96509  Sterimol/B2: 4.98496  Sterimol/B3: 5.93208
  Sterimol/B4: 6.51633  Sterimol/L: 20.0142 
 
 Surface and Volume Properties
  Accessible surface: 749.372  Positive charged surface: 452.544  Negative charged surface: 296.828  Volume: 412.75
  Hydrophobic surface: 565.476  Hydrophilic surface: 183.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.