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ENAMINE-ZINC06647831

 MMsINC code: MMs01689637
Type: Neutral
Formula: C20H20N2O3S
SMILES:   s1cc(nc1-c1ccccc1)CC(=O)NCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H20N2O3S/c1-24-17-9-8-14(10-18(17)25-2)12-21-19(23)11-16-13-26-20(22-16)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -5.16935  SlogP: 3.95257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033169  Sterimol/B1: 3.07524  Sterimol/B2: 3.94474  Sterimol/B3: 4.62166
  Sterimol/B4: 6.42875  Sterimol/L: 20.7844 
 
 Surface and Volume Properties
  Accessible surface: 668.442  Positive charged surface: 443.61  Negative charged surface: 224.831  Volume: 351.75
  Hydrophobic surface: 594.188  Hydrophilic surface: 74.254
 
 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.