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ENAMINE-ZINC06566344

 MMsINC code: MMs01675374
Type: Neutral
Formula: C19H20F3N3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NC(CC)(C)C)C)-c1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H20F3N3OS/c1-5-18(3,4)23-16(26)15-10-14-11(2)24-25(17(14)27-15)13-8-6-7-12(9-13)19(20,21)22/h6-10H,5H2,1-4H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=113.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.449 g/mol  logS: -6.65611  SlogP: 5.64412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393461  Sterimol/B1: 3.05412  Sterimol/B2: 3.62603  Sterimol/B3: 3.70056
  Sterimol/B4: 8.29387  Sterimol/L: 17.7786 
 
 Surface and Volume Properties
  Accessible surface: 634.631  Positive charged surface: 301.822  Negative charged surface: 326.854  Volume: 347.375
  Hydrophobic surface: 436.596  Hydrophilic surface: 198.035
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.