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ENAMINE-ZINC03201573

 MMsINC code: MMs01304513
Type: Neutral
Formula: C14H12FNO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc(F)c(cc1)C
InChI:   InChI=1/C14H12FNO4S/c1-9-2-7-12(8-13(9)15)21(19,20)16-11-5-3-10(4-6-11)14(17)18/h2-8,16H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.317 g/mol  logS: -3.47157  SlogP: 2.63312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119837  Sterimol/B1: 2.38826  Sterimol/B2: 3.50828  Sterimol/B3: 3.68571
  Sterimol/B4: 7.72544  Sterimol/L: 13.7426 
 
 Surface and Volume Properties
  Accessible surface: 493.994  Positive charged surface: 256.243  Negative charged surface: 237.751  Volume: 257.5
  Hydrophobic surface: 314.21  Hydrophilic surface: 179.784
 
 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


MMs01304514
ENAMINE-ZINC03201573