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ENAMINE-ZINC06510006

 MMsINC code: MMs01666443
Type: Ionized
Formula: C14H10F3N2O4S-
SMILES:   S(=O)(=O)(NNc1ccccc1C(F)(F)F)c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C14H11F3N2O4S/c15-14(16,17)11-6-1-2-7-12(11)18-19-24(22,23)10-5-3-4-9(8-10)13(20)21/h1-8,18-19H,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.304 g/mol  logS: -4.31305  SlogP: 1.6858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064599  Sterimol/B1: 3.01163  Sterimol/B2: 4.08059  Sterimol/B3: 4.96793
  Sterimol/B4: 5.21746  Sterimol/L: 14.2294 
 
 Surface and Volume Properties
  Accessible surface: 513.588  Positive charged surface: 184.182  Negative charged surface: 329.405  Volume: 273.875
  Hydrophobic surface: 266.15  Hydrophilic surface: 247.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01666442
ENAMINE-ZINC06510006