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PUBCHEM-ZINC05448770

 MMsINC code: MMs03273002
Type: Neutral
Formula: C22H20N4OS
SMILES:   s1cccc1C=1N=C2C(C=CC=C2)=C(NN=1)c1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C22H20N4OS/c1-2-5-19-18(4-1)21(24-25-22(23-19)20-6-3-15-28-20)16-7-9-17(10-8-16)26-11-13-27-14-12-26/h1-10,15,24H,11-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=228.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -5.64767  SlogP: 3.8278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300578  Sterimol/B1: 2.86089  Sterimol/B2: 3.03895  Sterimol/B3: 3.68664
  Sterimol/B4: 8.86649  Sterimol/L: 19.3186 
 
 Surface and Volume Properties
  Accessible surface: 645.762  Positive charged surface: 396.148  Negative charged surface: 249.614  Volume: 368
  Hydrophobic surface: 566.776  Hydrophilic surface: 78.986
 
 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.