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CHEMBLOCK-ZINC04614429

 MMsINC code: MMs00561709
Type: Neutral
Formula: C12H8F6N4OS
SMILES:   s1ccnc1NC(NC(=O)c1ccncc1)(C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C12H8F6N4OS/c13-11(14,15)10(12(16,17)18,22-9-20-5-6-24-9)21-8(23)7-1-3-19-4-2-7/h1-6H,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.277 g/mol  logS: -3.55698  SlogP: 4.0407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242529  Sterimol/B1: 2.47058  Sterimol/B2: 4.91991  Sterimol/B3: 5.26622
  Sterimol/B4: 5.71765  Sterimol/L: 11.8751 
 
 Surface and Volume Properties
  Accessible surface: 482.29  Positive charged surface: 227.166  Negative charged surface: 255.125  Volume: 259.25
  Hydrophobic surface: 265.276  Hydrophilic surface: 217.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.