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ENAMINE-ZINC03543222

 MMsINC code: MMs01499266
Type: Neutral
Formula: C24H22N2O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC(=O)NCc1ccccc1)=O)\C=C\c1ccccc1
InChI:   InChI=1/C24H22N2O5S/c27-23(25-17-20-9-5-2-6-10-20)18-31-24(28)21-11-13-22(14-12-21)26-32(29,30)16-15-19-7-3-1-4-8-19/h1-16,26H,17-18H2,(H,25,27)/b16-15+

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Potential Energy
Epot(MMFF94)=81.1352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.515 g/mol  logS: -5.58553  SlogP: 3.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258745  Sterimol/B1: 2.9946  Sterimol/B2: 3.77426  Sterimol/B3: 5.8686
  Sterimol/B4: 6.99813  Sterimol/L: 22.0392 
 
 Surface and Volume Properties
  Accessible surface: 776.619  Positive charged surface: 423.491  Negative charged surface: 353.127  Volume: 411.875
  Hydrophobic surface: 592.156  Hydrophilic surface: 184.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.