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ENAMINE-ZINC03884802

 MMsINC code: MMs01526830
Type: Neutral
Formula: C14H12FNO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc(C)c(F)cc1
InChI:   InChI=1/C14H12FNO4S/c1-9-8-12(6-7-13(9)15)21(19,20)16-11-4-2-10(3-5-11)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)=38.0185 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: 0.16988  Sterimol/B1: 2.24127  Sterimol/B2: 2.99059  Sterimol/B3: 4.78652
  Sterimol/B4: 8.04736  Sterimol/L: 13.0684 
 
 Surface and Volume Properties
  Accessible surface: 491.381  Positive charged surface: 254.396  Negative charged surface: 236.984  Volume: 257.5
  Hydrophobic surface: 311.755  Hydrophilic surface: 179.626
 
 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


MMs01526831
ENAMINE-ZINC03884802