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CHEMBLOCK-ZINC00053009

 MMsINC code: MMs00490076
Type: Neutral
Formula: C15H9F3N2OS
SMILES:   s1c2c(nc1-c1ccc(NC(=O)C(F)(F)F)cc1)cccc2
InChI:   InChI=1/C15H9F3N2OS/c16-15(17,18)14(21)19-10-7-5-9(6-8-10)13-20-11-3-1-2-4-12(11)22-13/h1-8H,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.31 g/mol  logS: -6.04073  SlogP: 4.884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00769837  Sterimol/B1: 2.56638  Sterimol/B2: 2.80022  Sterimol/B3: 3.17147
  Sterimol/B4: 4.77499  Sterimol/L: 17.2696 
 
 Surface and Volume Properties
  Accessible surface: 513.272  Positive charged surface: 208.395  Negative charged surface: 304.877  Volume: 261
  Hydrophobic surface: 331.263  Hydrophilic surface: 182.009
 
 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.