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MAYBRIDGE-ZINC01027342

 MMsINC code: MMs02148795
Type: Neutral
Formula: C15H12F6N4O4S
SMILES:   S(=O)(=O)(NNc1nc(C(F)(F)F)c(cn1)C(OCC)=O)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C15H12F6N4O4S/c1-2-29-12(26)10-7-22-13(23-11(10)15(19,20)21)24-25-30(27,28)9-5-3-8(4-6-9)14(16,17)18/h3-7,25H,2H2,1H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.339 g/mol  logS: -5.50621  SlogP: 3.6193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258393  Sterimol/B1: 3.28697  Sterimol/B2: 3.39597  Sterimol/B3: 4.00945
  Sterimol/B4: 6.50698  Sterimol/L: 20.0363 
 
 Surface and Volume Properties
  Accessible surface: 646.209  Positive charged surface: 286.484  Negative charged surface: 359.725  Volume: 327.75
  Hydrophobic surface: 277.548  Hydrophilic surface: 368.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.