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ENAMINE-ZINC03196701

 MMsINC code: MMs01303116
Type: Ionized
Formula: C17H19F3N3O6S-
SMILES:   s1cc(nc1N\C=C\C(=O)C(F)(F)F)/C(=N\OC(C(OC(C)(C)C)=O)(C)C)/C(
=O)[O-]
InChI:   InChI=1/C17H20F3N3O6S/c1-15(2,3)28-13(27)16(4,5)29-23-11(12(25)26)9-8-30-14(22-9)21-7-6-10(24)17(18,19)20/h6-8H,1-5H3,(H,21,22)(H,25,26)/p-1/b7-6+,23-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.414 g/mol  logS: -5.32551  SlogP: 2.2109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.036487  Sterimol/B1: 2.28285  Sterimol/B2: 2.63233  Sterimol/B3: 5.01916
  Sterimol/B4: 8.2823  Sterimol/L: 20.6332 
 
 Surface and Volume Properties
  Accessible surface: 713.036  Positive charged surface: 318.348  Negative charged surface: 394.688  Volume: 370.375
  Hydrophobic surface: 338.518  Hydrophilic surface: 374.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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: 0
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Parent related molecule:


MMs01303114
ENAMINE-ZINC03196701