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ENAMINE-ZINC03209566

 MMsINC code: MMs01307158
Type: Neutral
Formula: C22H24N4O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NC=1C(=O)N(N(C)C=1C)c1cccc
c1
InChI:   InChI=1/C22H24N4O5S/c1-16-20(22(28)26(24(16)2)18-8-4-3-5-9-18)23-21(27)17-7-6-10-19(15-17)32(29,30)25-11-13-31-14-12-25/h3-10,15H,11-14H2,1-2H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=155.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.523 g/mol  logS: -4.19248  SlogP: 1.5624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673426  Sterimol/B1: 2.30449  Sterimol/B2: 2.5398  Sterimol/B3: 5.89982
  Sterimol/B4: 8.57849  Sterimol/L: 20.4144 
 
 Surface and Volume Properties
  Accessible surface: 722.8  Positive charged surface: 449.387  Negative charged surface: 273.414  Volume: 409.875
  Hydrophobic surface: 589.594  Hydrophilic surface: 133.206
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.