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ENAMINE-ZINC03304042

 MMsINC code: MMs01360077
Type: Neutral
Formula: C22H20N4OS
SMILES:   s1ccnc1NC(=O)\C(=C\c1ccc(N(Cc2ccccc2)CC)cc1)\C#N
InChI:   InChI=1/C22H20N4OS/c1-2-26(16-18-6-4-3-5-7-18)20-10-8-17(9-11-20)14-19(15-23)21(27)25-22-24-12-13-28-22/h3-14H,2,16H2,1H3,(H,24,25,27)/b19-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -5.74154  SlogP: 4.98168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311692  Sterimol/B1: 2.32639  Sterimol/B2: 3.29018  Sterimol/B3: 3.47974
  Sterimol/B4: 8.98957  Sterimol/L: 20.3708 
 
 Surface and Volume Properties
  Accessible surface: 656.382  Positive charged surface: 371.722  Negative charged surface: 284.66  Volume: 374.375
  Hydrophobic surface: 494.995  Hydrophilic surface: 161.387
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.