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CHEMBRIDGE-ZINC04746849

 MMsINC code: MMs00782821
Type: Neutral
Formula: C18H14F2N2OS2
SMILES:   s1c(cnc1NC(=O)c1ccccc1)Cc1ccc(SC(F)F)cc1
InChI:   InChI=1/C18H14F2N2OS2/c19-17(20)24-14-8-6-12(7-9-14)10-15-11-21-18(25-15)22-16(23)13-4-2-1-3-5-13/h1-9,11,17H,10H2,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.451 g/mol  logS: -5.88736  SlogP: 5.72077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739382  Sterimol/B1: 3.62118  Sterimol/B2: 3.89545  Sterimol/B3: 4.80532
  Sterimol/B4: 5.69029  Sterimol/L: 18.7643 
 
 Surface and Volume Properties
  Accessible surface: 610.324  Positive charged surface: 296.476  Negative charged surface: 313.847  Volume: 326
  Hydrophobic surface: 436.034  Hydrophilic surface: 174.29
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.