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ENAMINE-ZINC05688143

 MMsINC code: MMs01632970
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1c2c(nc1/C(=C/c1ccc(N(CCC#N)C)cc1)/CCC(O)=O)cccc2
InChI:   InChI=1/C22H21N3O2S/c1-25(14-4-13-23)18-10-7-16(8-11-18)15-17(9-12-21(26)27)22-24-19-5-2-3-6-20(19)28-22/h2-3,5-8,10-11,15H,4,9,12,14H2,1H3,(H,26,27)/b17-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -4.10506  SlogP: 5.05158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035055  Sterimol/B1: 2.5434  Sterimol/B2: 4.14808  Sterimol/B3: 5.76707
  Sterimol/B4: 6.72868  Sterimol/L: 19.6373 
 
 Surface and Volume Properties
  Accessible surface: 669.007  Positive charged surface: 395.169  Negative charged surface: 273.837  Volume: 374.875
  Hydrophobic surface: 468.312  Hydrophilic surface: 200.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01632971
ENAMINE-ZINC05688143