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ASINEX-ZINC06679168

 MMsINC code: MMs00443279
Type: Neutral
Formula: C18H18FN3O4S
SMILES:   s1c2c(N(CC(=O)Nc3ccc(F)cc3)C(=O)N(CCCOC)C2=O)cc1
InChI:   InChI=1/C18H18FN3O4S/c1-26-9-2-8-21-17(24)16-14(7-10-27-16)22(18(21)25)11-15(23)20-13-5-3-12(19)4-6-13/h3-7,10H,2,8-9,11H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.423 g/mol  logS: -4.16841  SlogP: 2.9446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065282  Sterimol/B1: 2.51842  Sterimol/B2: 3.05578  Sterimol/B3: 4.43226
  Sterimol/B4: 8.75871  Sterimol/L: 18.9091 
 
 Surface and Volume Properties
  Accessible surface: 636.44  Positive charged surface: 377.973  Negative charged surface: 258.467  Volume: 339.875
  Hydrophobic surface: 529.814  Hydrophilic surface: 106.626
 
 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.