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ENAMINE-ZINC03201599

 MMsINC code: MMs01304516
Type: Ionized
Formula: C13H8F2NO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1cc(F)c(F)cc1
InChI:   InChI=1/C13H9F2NO4S/c14-10-6-5-8(7-11(10)15)21(19,20)16-12-4-2-1-3-9(12)13(17)18/h1-7,16H,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.272 g/mol  logS: -3.86653  SlogP: 1.1291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.460303  Sterimol/B1: 3.49641  Sterimol/B2: 4.41425  Sterimol/B3: 5.46569
  Sterimol/B4: 5.7352  Sterimol/L: 10.3887 
 
 Surface and Volume Properties
  Accessible surface: 446.392  Positive charged surface: 168.087  Negative charged surface: 278.305  Volume: 241.125
  Hydrophobic surface: 306.801  Hydrophilic surface: 139.591
 
 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:


MMs01304515
ENAMINE-ZINC03201599