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PUBCHEM-ZINC05985612

 MMsINC code: MMs03477892
Type: Neutral
Formula: C15H9F3N2O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)-c1ocnc1)c1ccc(F)c(F)c1F
InChI:   InChI=1/C15H9F3N2O3S/c16-11-4-5-13(15(18)14(11)17)24(21,22)20-10-3-1-2-9(6-10)12-7-19-8-23-12/h1-8,20H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.308 g/mol  logS: -5.14137  SlogP: 3.5597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228124  Sterimol/B1: 2.22822  Sterimol/B2: 3.24726  Sterimol/B3: 5.44351
  Sterimol/B4: 7.47144  Sterimol/L: 12.4082 
 
 Surface and Volume Properties
  Accessible surface: 513.472  Positive charged surface: 262.37  Negative charged surface: 251.102  Volume: 270.125
  Hydrophobic surface: 366.161  Hydrophilic surface: 147.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.