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APOLLO-ZINC03883139

 MMsINC code: MMs00056260
Type: Ionized
Formula: C15H11F3NO4S-
SMILES:   S(=O)(=O)(NC(C(=O)[O-])c1ccccc1)c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C15H12F3NO4S/c16-15(17,18)11-7-4-8-12(9-11)24(22,23)19-13(14(20)21)10-5-2-1-3-6-10/h1-9,13,19H,(H,20,21)/p-1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.316 g/mol  logS: -4.3036  SlogP: 1.8819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935554  Sterimol/B1: 3.8106  Sterimol/B2: 3.82852  Sterimol/B3: 4.47531
  Sterimol/B4: 5.44334  Sterimol/L: 14.6505 
 
 Surface and Volume Properties
  Accessible surface: 521.885  Positive charged surface: 182.893  Negative charged surface: 338.992  Volume: 280.375
  Hydrophobic surface: 289.454  Hydrophilic surface: 232.431
 
 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:


MMs00056259
APOLLO-ZINC03883139