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CHEMBRIDGE-ZINC05013248

 MMsINC code: MMs00826256
Type: Neutral
Formula: C18H16FN3O2S2
SMILES:   s1c(nnc1SCCOc1ccc(cc1)C)NC(=O)c1cc(F)ccc1
InChI:   InChI=1/C18H16FN3O2S2/c1-12-5-7-15(8-6-12)24-9-10-25-18-22-21-17(26-18)20-16(23)13-3-2-4-14(19)11-13/h2-8,11H,9-10H2,1H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.475 g/mol  logS: -7.52984  SlogP: 4.40902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00258492  Sterimol/B1: 2.37473  Sterimol/B2: 2.51211  Sterimol/B3: 3.92462
  Sterimol/B4: 4.69298  Sterimol/L: 23.7193 
 
 Surface and Volume Properties
  Accessible surface: 667.038  Positive charged surface: 328.658  Negative charged surface: 338.38  Volume: 342.25
  Hydrophobic surface: 531.711  Hydrophilic surface: 135.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.