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KEYORGANICS-ZINC01391979

 MMsINC code: MMs02100343
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.916 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: 0.052203  Sterimol/B1: 2.31814  Sterimol/B2: 3.24315  Sterimol/B3: 4.87665
  Sterimol/B4: 5.72428  Sterimol/L: 20.6946 
 
 Surface and Volume Properties
  Accessible surface: 669.87  Positive charged surface: 264.236  Negative charged surface: 405.634  Volume: 360
  Hydrophobic surface: 348.151  Hydrophilic surface: 321.719
 
 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.