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ENAMINE-ZINC02642259

 MMsINC code: MMs01269615
Type: Neutral
Formula: C22H21NO5S
SMILES:   s1cccc1C(=O)Nc1cc(cc(OC)c1OC)C(OCc1ccc(cc1)C)=O
InChI:   InChI=1/C22H21NO5S/c1-14-6-8-15(9-7-14)13-28-22(25)16-11-17(20(27-3)18(12-16)26-2)23-21(24)19-5-4-10-29-19/h4-12H,13H2,1-3H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.478 g/mol  logS: -5.88585  SlogP: 4.94942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031162  Sterimol/B1: 3.57309  Sterimol/B2: 3.71686  Sterimol/B3: 4.83864
  Sterimol/B4: 6.3362  Sterimol/L: 21.2979 
 
 Surface and Volume Properties
  Accessible surface: 715.605  Positive charged surface: 436.4  Negative charged surface: 279.206  Volume: 384.125
  Hydrophobic surface: 627.664  Hydrophilic surface: 87.941
 
 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.