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ENAMINE-ZINC00939178

 MMsINC code: MMs01236045
Type: Neutral
Formula: C22H18N4OS
SMILES:   s1c(C(=O)Nc2cccnc2)c(nc1Nc1cc(ccc1)C)-c1ccccc1
InChI:   InChI=1/C22H18N4OS/c1-15-7-5-10-17(13-15)25-22-26-19(16-8-3-2-4-9-16)20(28-22)21(27)24-18-11-6-12-23-14-18/h2-14H,1H3,(H,24,27)(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.479 g/mol  logS: -6.21044  SlogP: 5.50942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618968  Sterimol/B1: 2.36275  Sterimol/B2: 4.48537  Sterimol/B3: 4.70293
  Sterimol/B4: 8.7468  Sterimol/L: 15.4215 
 
 Surface and Volume Properties
  Accessible surface: 660.955  Positive charged surface: 409.321  Negative charged surface: 251.633  Volume: 365
  Hydrophobic surface: 581.262  Hydrophilic surface: 79.693
 
 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.