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MAYBRIDGE-ZINC04390002

 MMsINC code: MMs02173842
Type: Neutral
Formula: C15H10F3N3S
SMILES:   s1c2c(nc1\C=N\Nc1cc(ccc1)C(F)(F)F)cccc2
InChI:   InChI=1/C15H10F3N3S/c16-15(17,18)10-4-3-5-11(8-10)21-19-9-14-20-12-6-1-2-7-13(12)22-14/h1-9,21H/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.326 g/mol  logS: -4.58039  SlogP: 5.0726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00357311  Sterimol/B1: 2.63746  Sterimol/B2: 2.63867  Sterimol/B3: 3.50107
  Sterimol/B4: 4.85619  Sterimol/L: 18.1439 
 
 Surface and Volume Properties
  Accessible surface: 539.745  Positive charged surface: 239.029  Negative charged surface: 300.716  Volume: 268.375
  Hydrophobic surface: 357.723  Hydrophilic surface: 182.022
 
 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.