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ENAMINE-ZINC06997264

 MMsINC code: MMs01717495
Type: Neutral
Formula: C20H20F3N3OS
SMILES:   s1cc(nc1NC(=O)c1cc(ccc1)C(F)(F)F)-c1cc(n(CCC)c1C)C
InChI:   InChI=1/C20H20F3N3OS/c1-4-8-26-12(2)9-16(13(26)3)17-11-28-19(24-17)25-18(27)14-6-5-7-15(10-14)20(21,22)23/h5-7,9-11H,4,8H2,1-3H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=72.8628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.46 g/mol  logS: -5.77096  SlogP: 6.48744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136484  Sterimol/B1: 2.26472  Sterimol/B2: 2.4527  Sterimol/B3: 3.26666
  Sterimol/B4: 7.8647  Sterimol/L: 20.0015 
 
 Surface and Volume Properties
  Accessible surface: 652.451  Positive charged surface: 319.666  Negative charged surface: 327.574  Volume: 360.625
  Hydrophobic surface: 456.803  Hydrophilic surface: 195.648
 
 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.