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SIAL-ZINC04800509

 MMsINC code: MMs03925925
Type: Ionized
Formula: C7H5F3NO4S2-
SMILES:   S(=O)(=O)(C(F)(F)F)c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C7H5F3NO4S2/c8-7(9,10)16(12,13)5-1-3-6(4-2-5)17(11,14)15/h1-4H,(H-,11,14,15)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.246 g/mol  logS: -2.91552  SlogP: 1.3716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105998  Sterimol/B1: 2.49502  Sterimol/B2: 3.02345  Sterimol/B3: 3.54884
  Sterimol/B4: 4.88363  Sterimol/L: 12.6787 
 
 Surface and Volume Properties
  Accessible surface: 401.824  Positive charged surface: 90.3983  Negative charged surface: 311.426  Volume: 187
  Hydrophobic surface: 136.263  Hydrophilic surface: 265.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03925924
SIAL-ZINC04800509