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PUBCHEM-ZINC00467060

 MMsINC code: MMs02687665
Type: Neutral
Formula: C13H9F2NO4S
SMILES:   S(=O)(=O)(Nc1cc(F)ccc1)c1cc(ccc1F)C(O)=O
InChI:   InChI=1/C13H9F2NO4S/c14-9-2-1-3-10(7-9)16-21(19,20)12-6-8(13(17)18)4-5-11(12)15/h1-7,16H,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.28 g/mol  logS: -3.60608  SlogP: 2.4638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268424  Sterimol/B1: 2.51678  Sterimol/B2: 3.67013  Sterimol/B3: 5.7024
  Sterimol/B4: 6.10061  Sterimol/L: 11.3786 
 
 Surface and Volume Properties
  Accessible surface: 472.736  Positive charged surface: 212.764  Negative charged surface: 259.972  Volume: 243.5
  Hydrophobic surface: 296.921  Hydrophilic surface: 175.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02687666
PUBCHEM-ZINC00467060