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MAYBRIDGE-ZINC04377832

 MMsINC code: MMs02172900
Type: Neutral
Formula: C16H17F3N2O5S
SMILES:   S1CC(NC(=O)C1CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(OCC)=O
InChI:   InChI=1/C16H17F3N2O5S/c1-2-25-15(24)11-8-27-12(14(23)21-11)7-13(22)20-9-3-5-10(6-4-9)26-16(17,18)19/h3-6,11-12H,2,7-8H2,1H3,(H,20,22)(H,21,23)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=104.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.381 g/mol  logS: -4.70689  SlogP: 2.497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306046  Sterimol/B1: 2.43063  Sterimol/B2: 2.75273  Sterimol/B3: 4.3443
  Sterimol/B4: 7.01404  Sterimol/L: 21.3217 
 
 Surface and Volume Properties
  Accessible surface: 637.067  Positive charged surface: 347.472  Negative charged surface: 289.596  Volume: 325.875
  Hydrophobic surface: 342.948  Hydrophilic surface: 294.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.