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MAYBRIDGE-ZINC00090985

 MMsINC code: MMs02130277
Type: Neutral
Formula: C11H12F3NO3S
SMILES:   s1c(NC(=O)C(F)(F)F)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C11H12F3NO3S/c1-3-6-5-7(9(16)18-4-2)8(19-6)15-10(17)11(12,13)14/h5H,3-4H2,1-2H3,(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.281 g/mol  logS: -3.85907  SlogP: 3.40787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559133  Sterimol/B1: 2.09911  Sterimol/B2: 2.55606  Sterimol/B3: 3.42452
  Sterimol/B4: 9.99597  Sterimol/L: 13.3966 
 
 Surface and Volume Properties
  Accessible surface: 500.198  Positive charged surface: 259.753  Negative charged surface: 240.445  Volume: 234.75
  Hydrophobic surface: 273.185  Hydrophilic surface: 227.013
 
 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.