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ENAMINE-ZINC02663866

 MMsINC code: MMs01283996
Type: Neutral
Formula: C22H24N4O2S
SMILES:   S(CC(=O)NC1CC1)c1nnc(n1CCc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H24N4O2S/c1-28-19-11-7-17(8-12-19)21-24-25-22(29-15-20(27)23-18-9-10-18)26(21)14-13-16-5-3-2-4-6-16/h2-8,11-12,18H,9-10,13-15H2,1H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.526 g/mol  logS: -6.79089  SlogP: 3.83347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157231  Sterimol/B1: 2.18282  Sterimol/B2: 2.68132  Sterimol/B3: 3.23728
  Sterimol/B4: 11.385  Sterimol/L: 20.7124 
 
 Surface and Volume Properties
  Accessible surface: 712.972  Positive charged surface: 439.247  Negative charged surface: 273.725  Volume: 397
  Hydrophobic surface: 547.829  Hydrophilic surface: 165.143
 
 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.