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ENAMINE-ZINC04241610

 MMsINC code: MMs01536635
Type: Neutral
Formula: C22H24N4O2S
SMILES:   S(CC(=O)N(CC(=O)Nc1ccccc1CC)C)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C22H24N4O2S/c1-4-16-9-5-7-11-18(16)25-20(27)13-26(3)21(28)14-29-22-17-10-6-8-12-19(17)23-15(2)24-22/h5-12H,4,13-14H2,1-3H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=100.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -6.19807  SlogP: 3.68979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748454  Sterimol/B1: 2.47429  Sterimol/B2: 5.27796  Sterimol/B3: 5.54579
  Sterimol/B4: 7.09436  Sterimol/L: 19.6655 
 
 Surface and Volume Properties
  Accessible surface: 714.845  Positive charged surface: 448.752  Negative charged surface: 260.627  Volume: 393.375
  Hydrophobic surface: 572.561  Hydrophilic surface: 142.284
 
 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.