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CHEMDIV-ZINC06921661

 MMsINC code: MMs01063635
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(oc(C(=O)Nc3ccc(cc3C)C)c2C)cc1
InChI:   InChI=1/C22H24N2O4S/c1-14-6-8-19(15(2)12-14)23-22(25)21-16(3)18-13-17(7-9-20(18)28-21)29(26,27)24-10-4-5-11-24/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=71.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -6.21392  SlogP: 4.39486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432503  Sterimol/B1: 3.27589  Sterimol/B2: 3.78922  Sterimol/B3: 4.89704
  Sterimol/B4: 5.77785  Sterimol/L: 20.5463 
 
 Surface and Volume Properties
  Accessible surface: 698.023  Positive charged surface: 433.936  Negative charged surface: 258.261  Volume: 383.5
  Hydrophobic surface: 605.319  Hydrophilic surface: 92.704
 
 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.