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PUBCHEM-ZINC03086358

 MMsINC code: MMs02991819
Type: Ionized
Formula: C7H5F3NO2S2-
SMILES:   S(C(F)(F)F)c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C7H5F3NO2S2/c8-7(9,10)14-5-1-3-6(4-2-5)15(11,12)13/h1-4H,(H-,11,12,13)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.248 g/mol  logS: -3.79623  SlogP: 2.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896501  Sterimol/B1: 2.49162  Sterimol/B2: 2.76875  Sterimol/B3: 3.83281
  Sterimol/B4: 5.04285  Sterimol/L: 12.1958 
 
 Surface and Volume Properties
  Accessible surface: 390.406  Positive charged surface: 97.4488  Negative charged surface: 292.957  Volume: 177.375
  Hydrophobic surface: 145.198  Hydrophilic surface: 245.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs02991818
PUBCHEM-ZINC03086358