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ENAMINE-ZINC00074683

 MMsINC code: MMs01223159
Type: Ionized
Formula: C14H9F3NO4S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1ccccc1C(F)(F)F
InChI:   InChI=1/C14H10F3NO4S/c15-14(16,17)11-3-1-2-4-12(11)23(21,22)18-10-7-5-9(6-8-10)13(19)20/h1-8,18H,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.6531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.289 g/mol  logS: -4.33312  SlogP: 2.1812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328322  Sterimol/B1: 2.44403  Sterimol/B2: 3.59803  Sterimol/B3: 5.17131
  Sterimol/B4: 6.66367  Sterimol/L: 12.446 
 
 Surface and Volume Properties
  Accessible surface: 475.026  Positive charged surface: 171.328  Negative charged surface: 303.698  Volume: 261.375
  Hydrophobic surface: 243.354  Hydrophilic surface: 231.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01223158
ENAMINE-ZINC00074683