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ENAMINE-ZINC03531111

 MMsINC code: MMs01493789
Type: Neutral
Formula: C22H19FN2O5S
SMILES:   S(=O)(=O)(NC)c1cc(ccc1)C(OC(C(=O)Nc1ccc(F)cc1)c1ccccc1)=O
InChI:   InChI=1/C22H19FN2O5S/c1-24-31(28,29)19-9-5-8-16(14-19)22(27)30-20(15-6-3-2-4-7-15)21(26)25-18-12-10-17(23)11-13-18/h2-14,20,24H,1H3,(H,25,26)/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.467 g/mol  logS: -5.6639  SlogP: 3.3661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615854  Sterimol/B1: 3.69366  Sterimol/B2: 4.81676  Sterimol/B3: 5.22781
  Sterimol/B4: 6.72006  Sterimol/L: 18.9073 
 
 Surface and Volume Properties
  Accessible surface: 707.606  Positive charged surface: 376.431  Negative charged surface: 331.174  Volume: 385.875
  Hydrophobic surface: 556.363  Hydrophilic surface: 151.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.