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ENAMINE-ZINC05701603

 MMsINC code: MMs01635610
Type: Neutral
Formula: C22H19N3O2S
SMILES:   s1cccc1-c1nn(cc1C(=O)Nc1cc(ccc1OC)C)-c1ccccc1
InChI:   InChI=1/C22H19N3O2S/c1-15-10-11-19(27-2)18(13-15)23-22(26)17-14-25(16-7-4-3-5-8-16)24-21(17)20-9-6-12-28-20/h3-14H,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -6.05081  SlogP: 5.17012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339269  Sterimol/B1: 2.55024  Sterimol/B2: 4.67854  Sterimol/B3: 6.35066
  Sterimol/B4: 7.80374  Sterimol/L: 16.9955 
 
 Surface and Volume Properties
  Accessible surface: 668.031  Positive charged surface: 379.418  Negative charged surface: 288.612  Volume: 369.625
  Hydrophobic surface: 610.953  Hydrophilic surface: 57.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.