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MAYBRIDGE-ZINC04395001

 MMsINC code: MMs02174944
Type: Neutral
Formula: C14H12F3N3O3S
SMILES:   S(CC(=O)c1cc2OCCOc2cc1)c1nnc(n1C)C(F)(F)F
InChI:   InChI=1/C14H12F3N3O3S/c1-20-12(14(15,16)17)18-19-13(20)24-7-9(21)8-2-3-10-11(6-8)23-5-4-22-10/h2-3,6H,4-5,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.328 g/mol  logS: -4.73775  SlogP: 3.2508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116935  Sterimol/B1: 2.36426  Sterimol/B2: 2.84917  Sterimol/B3: 2.97169
  Sterimol/B4: 5.80297  Sterimol/L: 18.0887 
 
 Surface and Volume Properties
  Accessible surface: 546.126  Positive charged surface: 296.181  Negative charged surface: 249.944  Volume: 285.125
  Hydrophobic surface: 317.402  Hydrophilic surface: 228.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.