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CHEMBRIDGE-ZINC02282568

 MMsINC code: MMs00706054
Type: Neutral
Formula: C8H6F6N2OS
SMILES:   s1ccnc1NC(=O)C(C(F)(F)F)(C(F)(F)F)C
InChI:   InChI=1/C8H6F6N2OS/c1-6(7(9,10)11,8(12,13)14)4(17)16-5-15-2-3-18-5/h2-3H,1H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.77069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.203 g/mol  logS: -3.18257  SlogP: 4.0523  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120592  Sterimol/B1: 2.3703  Sterimol/B2: 2.67513  Sterimol/B3: 4.35112
  Sterimol/B4: 5.14168  Sterimol/L: 12.089 
 
 Surface and Volume Properties
  Accessible surface: 399.01  Positive charged surface: 142.364  Negative charged surface: 256.646  Volume: 192.375
  Hydrophobic surface: 173.782  Hydrophilic surface: 225.228
 
 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.