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ENAMINE-ZINC05429908

 MMsINC code: MMs01612343
Type: Neutral
Formula: C20H20N2O5S
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)COc1ccc(cc1OC)C#N)CC
InChI:   InChI=1/C20H20N2O5S/c1-3-28(24,25)22-9-8-15-11-16(5-6-17(15)22)18(23)13-27-19-7-4-14(12-21)10-20(19)26-2/h4-7,10-11H,3,8-9,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -4.36046  SlogP: 2.54075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189727  Sterimol/B1: 2.47923  Sterimol/B2: 2.86176  Sterimol/B3: 4.02727
  Sterimol/B4: 7.80238  Sterimol/L: 19.3159 
 
 Surface and Volume Properties
  Accessible surface: 662.927  Positive charged surface: 410.714  Negative charged surface: 252.213  Volume: 360.125
  Hydrophobic surface: 459.912  Hydrophilic surface: 203.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.