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ENAMINE-ZINC05445368

 MMsINC code: MMs01613981
Type: Neutral
Formula: C22H24N4O2S
SMILES:   S\1C=C(N(CC(=O)NCc2ccccc2)/C/1=N\CC(=O)NCc1ccccc1)C
InChI:   InChI=1/C22H24N4O2S/c1-17-16-29-22(25-14-20(27)23-12-18-8-4-2-5-9-18)26(17)15-21(28)24-13-19-10-6-3-7-11-19/h2-11,16H,12-15H2,1H3,(H,23,27)(H,24,28)/b25-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -4.57928  SlogP: 3.4181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263949  Sterimol/B1: 2.77681  Sterimol/B2: 2.86078  Sterimol/B3: 3.82451
  Sterimol/B4: 10.531  Sterimol/L: 21.7337 
 
 Surface and Volume Properties
  Accessible surface: 748.44  Positive charged surface: 438.054  Negative charged surface: 310.386  Volume: 398.25
  Hydrophobic surface: 598.582  Hydrophilic surface: 149.858
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.