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ENAMINE-ZINC03556526

MMsINC code: MMs01506723

Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(C)c1cc(OC)c(cc1)C(OCC(=O)Nc1ccc(cc1)C(=O)N(C)C)=O
InChI:   InChI=1/C20H22N2O5S/c1-22(2)19(24)13-5-7-14(8-6-13)21-18(23)12-27-20(25)16-10-9-15(28-4)11-17(16)26-3/h5-11H,12H2,1-4H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=134.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -4.87496  SlogP: 2.9144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223373  Sterimol/B1: 3.51413  Sterimol/B2: 3.73721  Sterimol/B3: 4.64148
  Sterimol/B4: 6.84829  Sterimol/L: 20.5004 
 
 Surface and Volume Properties
  Accessible surface: 699.267  Positive charged surface: 473.65  Negative charged surface: 225.617  Volume: 370.125
  Hydrophobic surface: 538.741  Hydrophilic surface: 160.526
 
 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.