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MAYBRIDGE-ZINC00125242

 MMsINC code: MMs02136141
Type: Neutral
Formula: C11H10F3N3OS
SMILES:   s1c(ccc1C(=O)NC)-c1n(nc(c1)C(F)(F)F)C
InChI:   InChI=1/C11H10F3N3OS/c1-15-10(18)8-4-3-7(19-8)6-5-9(11(12,13)14)16-17(6)2/h3-5H,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.281 g/mol  logS: -3.24118  SlogP: 3.1977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145253  Sterimol/B1: 2.68439  Sterimol/B2: 2.83586  Sterimol/B3: 4.26629
  Sterimol/B4: 4.94679  Sterimol/L: 15.3734 
 
 Surface and Volume Properties
  Accessible surface: 479.041  Positive charged surface: 244.717  Negative charged surface: 234.325  Volume: 230.25
  Hydrophobic surface: 295.332  Hydrophilic surface: 183.709
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.