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ASINEX-ZINC01363307

 MMsINC code: MMs00247514
Type: Neutral
Formula: C20H20FN3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1ccc(cc1)C)c1ccc(F)cc1
InChI:   InChI=1/C20H20FN3O3S/c1-14-4-6-15(7-5-14)19-22-20(27-23-19)16-3-2-12-24(13-16)28(25,26)18-10-8-17(21)9-11-18/h4-11,16H,2-3,12-13H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -6.1225  SlogP: 3.75242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501604  Sterimol/B1: 3.66512  Sterimol/B2: 4.28675  Sterimol/B3: 4.597
  Sterimol/B4: 6.63171  Sterimol/L: 19.8376 
 
 Surface and Volume Properties
  Accessible surface: 656.096  Positive charged surface: 351.102  Negative charged surface: 304.994  Volume: 355
  Hydrophobic surface: 556.345  Hydrophilic surface: 99.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.