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ASINEX-ZINC04814642

 MMsINC code: MMs00372557
Type: Neutral
Formula: C20H20FN3O3S
SMILES:   S(CC(=O)c1ccc(F)cc1)c1nnc(n1CC)COc1ccccc1OC
InChI:   InChI=1/C20H20FN3O3S/c1-3-24-19(12-27-18-7-5-4-6-17(18)26-2)22-23-20(24)28-13-16(25)14-8-10-15(21)11-9-14/h4-11H,3,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -5.92245  SlogP: 4.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519523  Sterimol/B1: 2.13757  Sterimol/B2: 2.98703  Sterimol/B3: 4.47564
  Sterimol/B4: 8.81048  Sterimol/L: 20.9896 
 
 Surface and Volume Properties
  Accessible surface: 686.713  Positive charged surface: 402.551  Negative charged surface: 284.161  Volume: 367.75
  Hydrophobic surface: 543.358  Hydrophilic surface: 143.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.