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ASINEX-ZINC03114989

 MMsINC code: MMs00286256
Type: Neutral
Formula: C11H6F6N4O2S2
SMILES:   s1ccnc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1sccn1
InChI:   InChI=1/C11H6F6N4O2S2/c12-9(13,5(22)20-7-18-1-3-24-7)11(16,17)10(14,15)6(23)21-8-19-2-4-25-8/h1-4H,(H,18,20,22)(H,19,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.315 g/mol  logS: -4.63616  SlogP: 4.3424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0178124  Sterimol/B1: 2.44514  Sterimol/B2: 2.50284  Sterimol/B3: 3.07193
  Sterimol/B4: 5.29779  Sterimol/L: 18.9997 
 
 Surface and Volume Properties
  Accessible surface: 541.851  Positive charged surface: 217.672  Negative charged surface: 324.179  Volume: 270
  Hydrophobic surface: 280.657  Hydrophilic surface: 261.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.