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COMGENEX-ZINC06676889

 MMsINC code: MMs01179272
Type: Neutral
Formula: C21H20N4OS
SMILES:   s1c2cc(ccc2nc1)C(=O)N(C(C)c1ccccc1)Cc1nccn1C
InChI:   InChI=1/C21H20N4OS/c1-15(16-6-4-3-5-7-16)25(13-20-22-10-11-24(20)2)21(26)17-8-9-18-19(12-17)27-14-23-18/h3-12,14-15H,13H2,1-2H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=277.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.484 g/mol  logS: -4.30319  SlogP: 5.1545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158027  Sterimol/B1: 2.66158  Sterimol/B2: 2.78658  Sterimol/B3: 5.41564
  Sterimol/B4: 8.38385  Sterimol/L: 14.6847 
 
 Surface and Volume Properties
  Accessible surface: 577.257  Positive charged surface: 376.793  Negative charged surface: 200.464  Volume: 351.125
  Hydrophobic surface: 461.138  Hydrophilic surface: 116.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.