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ENAMINE-ZINC06962408

 MMsINC code: MMs01717185
Type: Neutral
Formula: C22H20N2O4S
SMILES:   S(=O)(=O)(\N=C(/NCc1ccc(cc1)C(OC)=O)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H20N2O4S/c1-28-22(25)19-14-12-17(13-15-19)16-23-21(18-8-4-2-5-9-18)24-29(26,27)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -5.82236  SlogP: 3.6649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770172  Sterimol/B1: 3.08738  Sterimol/B2: 4.40827  Sterimol/B3: 5.68227
  Sterimol/B4: 8.00002  Sterimol/L: 18.3601 
 
 Surface and Volume Properties
  Accessible surface: 710.047  Positive charged surface: 416.335  Negative charged surface: 293.712  Volume: 376.375
  Hydrophobic surface: 613.2  Hydrophilic surface: 96.847
 
 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.