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KEYORGANICS-ZINC01382682

 MMsINC code: MMs02094223
Type: Neutral
Formula: C12H12F3N3O2S
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCOCC1)C(F)(F)F)C
InChI:   InChI=1/C12H12F3N3O2S/c1-17-11-7(9(16-17)12(13,14)15)6-8(21-11)10(19)18-2-4-20-5-3-18/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.307 g/mol  logS: -3.67387  SlogP: 2.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654716  Sterimol/B1: 2.09855  Sterimol/B2: 2.87317  Sterimol/B3: 3.82537
  Sterimol/B4: 7.412  Sterimol/L: 14.2758 
 
 Surface and Volume Properties
  Accessible surface: 494.947  Positive charged surface: 286.663  Negative charged surface: 202.862  Volume: 249.75
  Hydrophobic surface: 326.624  Hydrophilic surface: 168.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.