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ENAMINE-ZINC03201696

 MMsINC code: MMs01304548
Type: Ionized
Formula: C14H11FNO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1cc(F)c(cc1)C
InChI:   InChI=1/C14H12FNO4S/c1-9-6-7-10(8-12(9)15)21(19,20)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.309 g/mol  logS: -3.73202  SlogP: 1.29842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350503  Sterimol/B1: 3.30678  Sterimol/B2: 4.22289  Sterimol/B3: 5.18322
  Sterimol/B4: 6.9339  Sterimol/L: 11.6379 
 
 Surface and Volume Properties
  Accessible surface: 468.417  Positive charged surface: 207.358  Negative charged surface: 261.06  Volume: 256.625
  Hydrophobic surface: 330.41  Hydrophilic surface: 138.007
 
 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:


MMs01304547
ENAMINE-ZINC03201696