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KEYORGANICS-ZINC01391978

 MMsINC code: MMs02100342
Type: Neutral
Formula: C19H17F6NO4S
SMILES:   S(=O)(=O)(Cc1cc(ccc1)C(F)(F)F)CC(O)(C(=O)Nc1ccc(cc1)C(F)(F)F
)C
InChI:   InChI=1/C19H17F6NO4S/c1-17(28,16(27)26-15-7-5-13(6-8-15)18(20,21)22)11-31(29,30)10-12-3-2-4-14(9-12)19(23,24)25/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)=120.958 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: 0.0454779  Sterimol/B1: 2.30489  Sterimol/B2: 2.87731  Sterimol/B3: 5.56866
  Sterimol/B4: 5.76381  Sterimol/L: 20.824 
 
 Surface and Volume Properties
  Accessible surface: 666.9  Positive charged surface: 266.228  Negative charged surface: 400.672  Volume: 361.375
  Hydrophobic surface: 346.531  Hydrophilic surface: 320.369
 
 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.