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PUBCHEM-ZINC02884758

 MMsINC code: MMs02953711
Type: Ionized
Formula: C14H10F3N2O4S-
SMILES:   S(=O)(=O)(CCC(=O)[O-])c1nc(cc(n1)C(F)(F)F)-c1ccccc1
InChI:   InChI=1/C14H11F3N2O4S/c15-14(16,17)11-8-10(9-4-2-1-3-5-9)18-13(19-11)24(22,23)7-6-12(20)21/h1-5,8H,6-7H2,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.304 g/mol  logS: -4.77303  SlogP: 1.3876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306437  Sterimol/B1: 2.74601  Sterimol/B2: 3.23345  Sterimol/B3: 3.93417
  Sterimol/B4: 7.2453  Sterimol/L: 16.7411 
 
 Surface and Volume Properties
  Accessible surface: 545.273  Positive charged surface: 206.475  Negative charged surface: 334.552  Volume: 275
  Hydrophobic surface: 263.102  Hydrophilic surface: 282.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02953710
PUBCHEM-ZINC02884758