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KEYORGANICS-ZINC01388644

 MMsINC code: MMs02098092
Type: Neutral
Formula: C19H17F6NO4S
SMILES:   S(=O)(=O)(Cc1cc(ccc1)C(F)(F)F)CC(O)(C(=O)Nc1cc(ccc1)C(F)(F)F
)C
InChI:   InChI=1/C19H17F6NO4S/c1-17(28,16(27)26-15-7-3-6-14(9-15)19(23,24)25)11-31(29,30)10-12-4-2-5-13(8-12)18(20,21)22/h2-9,28H,10-11H2,1H3,(H,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.402 g/mol  logS: -5.70381  SlogP: 4.9181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413402  Sterimol/B1: 2.27725  Sterimol/B2: 2.58535  Sterimol/B3: 5.105
  Sterimol/B4: 5.96939  Sterimol/L: 20.274 
 
 Surface and Volume Properties
  Accessible surface: 666.311  Positive charged surface: 266.729  Negative charged surface: 399.582  Volume: 359.625
  Hydrophobic surface: 345.449  Hydrophilic surface: 320.862
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.