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CHEMBLOCK-ZINC00721329

 MMsINC code: MMs00509097
Type: Neutral
Formula: C13H9F6N3OS
SMILES:   s1ccnc1NC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C13H9F6N3OS/c14-12(15,16)11(13(17,18)19,22-10-20-6-7-24-10)21-9(23)8-4-2-1-3-5-8/h1-7H,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.289 g/mol  logS: -4.81512  SlogP: 4.6457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21466  Sterimol/B1: 3.40599  Sterimol/B2: 4.00195  Sterimol/B3: 4.99175
  Sterimol/B4: 6.00023  Sterimol/L: 12.5716 
 
 Surface and Volume Properties
  Accessible surface: 494.126  Positive charged surface: 198.09  Negative charged surface: 296.036  Volume: 266.5
  Hydrophobic surface: 289.807  Hydrophilic surface: 204.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.