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CHEMDIV-ZINC03026280

 MMsINC code: MMs00904497
Type: Neutral
Formula: C22H20FNO4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)c1cc(ccc1)C(OCC)=O)c1ccc(F)cc1
InChI:   InChI=1/C22H20FNO4S/c1-2-28-22(25)18-9-6-10-20(15-18)24(16-17-7-4-3-5-8-17)29(26,27)21-13-11-19(23)12-14-21/h3-15H,2,16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.469 g/mol  logS: -5.89412  SlogP: 4.6643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120975  Sterimol/B1: 3.59196  Sterimol/B2: 4.8781  Sterimol/B3: 5.02445
  Sterimol/B4: 9.21568  Sterimol/L: 16.8857 
 
 Surface and Volume Properties
  Accessible surface: 660.372  Positive charged surface: 365.764  Negative charged surface: 294.608  Volume: 376.125
  Hydrophobic surface: 556.058  Hydrophilic surface: 104.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.