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PUBCHEM-ZINC05134720

 MMsINC code: MMs03209697
Type: Ionized
Formula: C16H15FNO4S-
SMILES:   S(=O)(=O)(Nc1cc(F)ccc1C)c1cc(cc(C)c1C)C(=O)[O-]
InChI:   InChI=1/C16H16FNO4S/c1-9-4-5-13(17)8-14(9)18-23(21,22)15-7-12(16(19)20)6-10(2)11(15)3/h4-8,18H,1-3H3,(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.363 g/mol  logS: -4.36641  SlogP: 1.91526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.344065  Sterimol/B1: 2.46852  Sterimol/B2: 2.832  Sterimol/B3: 6.55757
  Sterimol/B4: 8.34799  Sterimol/L: 12.2169 
 
 Surface and Volume Properties
  Accessible surface: 504.225  Positive charged surface: 225.708  Negative charged surface: 278.516  Volume: 293
  Hydrophobic surface: 347.949  Hydrophilic surface: 156.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03209696
PUBCHEM-ZINC05134720