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IBS-ZINC02272461

 MMsINC code: MMs01820640
Type: Neutral
Formula: C17H16F3NO5S
SMILES:   s1cccc1C(=O)Nc1ccc(cc1OC)C(O)(C(OCC)=O)C(F)(F)F
InChI:   InChI=1/C17H16F3NO5S/c1-3-26-15(23)16(24,17(18,19)20)10-6-7-11(12(9-10)25-2)21-14(22)13-5-4-8-27-13/h4-9,24H,3H2,1-2H3,(H,21,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=117.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.377 g/mol  logS: -4.80131  SlogP: 4.0534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.067503  Sterimol/B1: 2.33282  Sterimol/B2: 3.53418  Sterimol/B3: 6.14489
  Sterimol/B4: 6.34106  Sterimol/L: 18.8529 
 
 Surface and Volume Properties
  Accessible surface: 620.449  Positive charged surface: 329.976  Negative charged surface: 290.472  Volume: 326.625
  Hydrophobic surface: 419.778  Hydrophilic surface: 200.671
 
 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.