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MAYBRIDGE-ZINC00082256

 MMsINC code: MMs02129055
Type: Neutral
Formula: C13H11F3N4OS
SMILES:   S(C)c1ccccc1NC(=O)c1cnc(nc1C(F)(F)F)N
InChI:   InChI=1/C13H11F3N4OS/c1-22-9-5-3-2-4-8(9)19-11(21)7-6-18-12(17)20-10(7)13(14,15)16/h2-6H,1H3,(H,19,21)(H2,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.318 g/mol  logS: -4.81122  SlogP: 3.3633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746558  Sterimol/B1: 2.53352  Sterimol/B2: 3.05267  Sterimol/B3: 4.1591
  Sterimol/B4: 7.45126  Sterimol/L: 14.5177 
 
 Surface and Volume Properties
  Accessible surface: 509.135  Positive charged surface: 261.051  Negative charged surface: 248.084  Volume: 261.875
  Hydrophobic surface: 259.465  Hydrophilic surface: 249.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.