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ENAMINE-ZINC03534084

 MMsINC code: MMs01495298
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(nc1)N(CC(=O)Nc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C22H24N4O4S/c1-25(16-22(27)24-20-8-4-6-17-5-2-3-7-19(17)20)21-10-9-18(15-23-21)31(28,29)26-11-13-30-14-12-26/h2-10,15H,11-14,16H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -4.44476  SlogP: 2.3306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633991  Sterimol/B1: 2.17936  Sterimol/B2: 4.32041  Sterimol/B3: 4.65595
  Sterimol/B4: 7.72068  Sterimol/L: 21.0147 
 
 Surface and Volume Properties
  Accessible surface: 706.034  Positive charged surface: 471.208  Negative charged surface: 224.805  Volume: 400.125
  Hydrophobic surface: 595.252  Hydrophilic surface: 110.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.