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IFLAB-ZINC05241962

 MMsINC code: MMs02081478
Type: Neutral
Formula: C16H13F3N6OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1nnc(n1N)-c1cccnc1
InChI:   InChI=1/C16H13F3N6OS/c17-16(18,19)11-4-1-5-12(7-11)22-13(26)9-27-15-24-23-14(25(15)20)10-3-2-6-21-8-10/h1-8H,9,20H2,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.381 g/mol  logS: -6.06695  SlogP: 3.115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158291  Sterimol/B1: 2.34635  Sterimol/B2: 2.84877  Sterimol/B3: 4.15031
  Sterimol/B4: 5.9936  Sterimol/L: 20.4391 
 
 Surface and Volume Properties
  Accessible surface: 606.231  Positive charged surface: 302.445  Negative charged surface: 303.785  Volume: 321.5
  Hydrophobic surface: 323.386  Hydrophilic surface: 282.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.