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PUBCHEM-ZINC05666740

 MMsINC code: MMs03340395
Type: Neutral
Formula: C22H20N4O2S
SMILES:   S\1\C(=C/c2c3c(n(c2)CC(=O)Nc2ccccc2)cccc3)\C(=O)N(C)/C/1=N\C
InChI:   InChI=1/C22H20N4O2S/c1-23-22-25(2)21(28)19(29-22)12-15-13-26(18-11-7-6-10-17(15)18)14-20(27)24-16-8-4-3-5-9-16/h3-13H,14H2,1-2H3,(H,24,27)/b19-12+,23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.494 g/mol  logS: -5.25978  SlogP: 4.0783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083847  Sterimol/B1: 2.24472  Sterimol/B2: 3.87411  Sterimol/B3: 4.24963
  Sterimol/B4: 10.0721  Sterimol/L: 18.7325 
 
 Surface and Volume Properties
  Accessible surface: 678.017  Positive charged surface: 408.69  Negative charged surface: 263.254  Volume: 377.375
  Hydrophobic surface: 545.018  Hydrophilic surface: 132.999
 
 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.