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NIH-ZINC02071327

 MMsINC code: MMs02523719
Type: Neutral
Formula: C17H16F3NO5S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C(O)(C(OC)=O)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C17H16F3NO5S/c1-21(27(24,25)14-6-4-3-5-7-14)13-10-8-12(9-11-13)16(23,15(22)26-2)17(18,19)20/h3-11,23H,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=107.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.377 g/mol  logS: -4.38448  SlogP: 3.166  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0991013  Sterimol/B1: 2.26038  Sterimol/B2: 4.02829  Sterimol/B3: 4.45329
  Sterimol/B4: 8.0068  Sterimol/L: 15.9754 
 
 Surface and Volume Properties
  Accessible surface: 591.963  Positive charged surface: 309.14  Negative charged surface: 282.823  Volume: 328.25
  Hydrophobic surface: 395.877  Hydrophilic surface: 196.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.