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MAYBRIDGE-ZINC00081901

 MMsINC code: MMs02128980
Type: Neutral
Formula: C14H9F4NO3S
SMILES:   s1c(cc(NC(=O)C(F)(F)F)c1C(OC)=O)-c1ccc(F)cc1
InChI:   InChI=1/C14H9F4NO3S/c1-22-12(20)11-9(19-13(21)14(16,17)18)6-10(23-11)7-2-4-8(15)5-3-7/h2-6H,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.288 g/mol  logS: -5.54852  SlogP: 4.2615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114109  Sterimol/B1: 2.57446  Sterimol/B2: 2.59329  Sterimol/B3: 2.67596
  Sterimol/B4: 9.79381  Sterimol/L: 14.403 
 
 Surface and Volume Properties
  Accessible surface: 527.794  Positive charged surface: 218.255  Negative charged surface: 309.539  Volume: 261.625
  Hydrophobic surface: 347.419  Hydrophilic surface: 180.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.