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ENAMINE-ZINC04891339

 MMsINC code: MMs01562201
Type: Neutral
Formula: C20H19N5OS
SMILES:   S(CC(=O)N(CCC#N)C)c1nc(Nc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C20H19N5OS/c1-25(13-7-12-21)18(26)14-27-20-23-17-11-6-5-10-16(17)19(24-20)22-15-8-3-2-4-9-15/h2-6,8-11H,7,13-14H2,1H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.472 g/mol  logS: -6.01501  SlogP: 3.83758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258779  Sterimol/B1: 2.6115  Sterimol/B2: 3.38223  Sterimol/B3: 5.90315
  Sterimol/B4: 7.78148  Sterimol/L: 18.5249 
 
 Surface and Volume Properties
  Accessible surface: 658.713  Positive charged surface: 395.092  Negative charged surface: 258.61  Volume: 359.125
  Hydrophobic surface: 477.715  Hydrophilic surface: 180.998
 
 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.