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APOLLO-ZINC00166174

 MMsINC code: MMs00048025
Type: Ionized
Formula: C14H11FNO4S-
SMILES:   S(=O)(=O)(NC(C(=O)[O-])c1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C14H12FNO4S/c15-11-6-8-12(9-7-11)21(19,20)16-13(14(17)18)10-4-2-1-3-5-10/h1-9,13,16H,(H,17,18)/p-1/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.309 g/mol  logS: -3.54203  SlogP: 0.6907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364493  Sterimol/B1: 2.38126  Sterimol/B2: 3.54717  Sterimol/B3: 4.25857
  Sterimol/B4: 8.73191  Sterimol/L: 12.2688 
 
 Surface and Volume Properties
  Accessible surface: 462.254  Positive charged surface: 212.396  Negative charged surface: 249.857  Volume: 259.75
  Hydrophobic surface: 306.842  Hydrophilic surface: 155.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00048024
APOLLO-ZINC00166174