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ENAMINE-ZINC03196704

 MMsINC code: MMs01303120
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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Potential Energy
Epot(MMFF94)=110.766 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: 0.0267539  Sterimol/B1: 2.37809  Sterimol/B2: 3.15134  Sterimol/B3: 4.92521
  Sterimol/B4: 5.23939  Sterimol/L: 22.9541 
 
 Surface and Volume Properties
  Accessible surface: 704.746  Positive charged surface: 312.782  Negative charged surface: 391.965  Volume: 371.875
  Hydrophobic surface: 340.288  Hydrophilic surface: 364.458
 
 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:


MMs01303118
ENAMINE-ZINC03196704