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ASINEX-ZINC00268078

 MMsINC code: MMs00103718
Type: Neutral
Formula: C14H14F3N3O2S
SMILES:   S(CC(=O)NC(C)C)c1nc(cc(n1)C(F)(F)F)-c1occc1
InChI:   InChI=1/C14H14F3N3O2S/c1-8(2)18-12(21)7-23-13-19-9(10-4-3-5-22-10)6-11(20-13)14(15,16)17/h3-6,8H,7H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.345 g/mol  logS: -5.90997  SlogP: 3.6836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231525  Sterimol/B1: 2.13951  Sterimol/B2: 3.41886  Sterimol/B3: 4.44024
  Sterimol/B4: 6.52891  Sterimol/L: 18.3562 
 
 Surface and Volume Properties
  Accessible surface: 581.894  Positive charged surface: 285.71  Negative charged surface: 296.184  Volume: 285.5
  Hydrophobic surface: 321.127  Hydrophilic surface: 260.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.