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ENAMINE-ZINC04058084

 MMsINC code: MMs01530982
Type: Neutral
Formula: C23H19N5OS
SMILES:   s1cccc1C(=O)Nc1ccccc1Nc1n(nc(c1)-c1ccccc1)CCC#N
InChI:   InChI=1/C23H19N5OS/c24-13-7-14-28-22(16-20(27-28)17-8-2-1-3-9-17)25-18-10-4-5-11-19(18)26-23(29)21-12-6-15-30-21/h1-6,8-12,15-16,25H,7,14H2,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.505 g/mol  logS: -6.07764  SlogP: 5.78758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415982  Sterimol/B1: 2.41108  Sterimol/B2: 4.45655  Sterimol/B3: 6.02585
  Sterimol/B4: 8.13344  Sterimol/L: 19.3818 
 
 Surface and Volume Properties
  Accessible surface: 693.386  Positive charged surface: 356.003  Negative charged surface: 337.383  Volume: 390.125
  Hydrophobic surface: 561.122  Hydrophilic surface: 132.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.