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ENAMINE-ZINC03463840

 MMsINC code: MMs01458535
Type: Neutral
Formula: C23H21FN2O5S
SMILES:   S(=O)(=O)(Nc1ccc(F)cc1)c1cc(ccc1)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C23H21FN2O5S/c1-16(17-6-3-2-4-7-17)25-22(27)15-31-23(28)18-8-5-9-21(14-18)32(29,30)26-20-12-10-19(24)11-13-20/h2-14,16,26H,15H2,1H3,(H,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.494 g/mol  logS: -5.99111  SlogP: 3.7562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426264  Sterimol/B1: 2.7969  Sterimol/B2: 3.12719  Sterimol/B3: 4.93701
  Sterimol/B4: 7.65602  Sterimol/L: 22.305 
 
 Surface and Volume Properties
  Accessible surface: 740.577  Positive charged surface: 393.693  Negative charged surface: 346.885  Volume: 403.25
  Hydrophobic surface: 560.705  Hydrophilic surface: 179.872
 
 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.