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ENAMINE-ZINC03444824

 MMsINC code: MMs01446620
Type: Ionized
Formula: C19H13F6N2O4S-
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1cc(cc(c1)C(F)(F
)F)C(F)(F)F
InChI:   InChI=1/C19H14F6N2O4S/c20-18(21,22)11-6-12(19(23,24)25)8-13(7-11)32(30,31)27-16(17(28)29)5-10-9-26-15-4-2-1-3-14(10)15/h1-4,6-9,16,26-27H,5H2,(H,28,29)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.377 g/mol  logS: -5.71152  SlogP: 3.46797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.527926  Sterimol/B1: 2.097  Sterimol/B2: 3.58951  Sterimol/B3: 6.26806
  Sterimol/B4: 8.10237  Sterimol/L: 12.3042 
 
 Surface and Volume Properties
  Accessible surface: 544.339  Positive charged surface: 190.953  Negative charged surface: 350.87  Volume: 355
  Hydrophobic surface: 211.455  Hydrophilic surface: 332.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01446619
ENAMINE-ZINC03444824