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ENAMINE-ZINC03481302

 MMsINC code: MMs01466188
Type: Neutral
Formula: C22H18F2N2O5S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1ccc(F)cc1F)=O
InChI:   InChI=1/C22H18F2N2O5S/c1-26(17-5-3-2-4-6-17)32(29,30)18-10-7-15(8-11-18)22(28)31-14-21(27)25-20-12-9-16(23)13-19(20)24/h2-13H,14H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.457 g/mol  logS: -6.09042  SlogP: 3.5854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406605  Sterimol/B1: 2.08382  Sterimol/B2: 4.15516  Sterimol/B3: 4.39155
  Sterimol/B4: 7.45175  Sterimol/L: 21.2712 
 
 Surface and Volume Properties
  Accessible surface: 702.985  Positive charged surface: 364.125  Negative charged surface: 338.86  Volume: 388.75
  Hydrophobic surface: 565.882  Hydrophilic surface: 137.103
 
 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.