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ASINEX-ZINC01363217

 MMsINC code: MMs00247480
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2ccc(cc2)C)ccc1
InChI:   InChI=1/C20H20ClN3O3S/c1-14-7-9-15(10-8-14)19-22-20(27-23-19)16-4-3-11-24(13-16)28(25,26)18-6-2-5-17(21)12-18/h2,5-10,12,16H,3-4,11,13H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -6.56181  SlogP: 4.26672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049913  Sterimol/B1: 3.67949  Sterimol/B2: 4.28164  Sterimol/B3: 4.62994
  Sterimol/B4: 6.60822  Sterimol/L: 20.9846 
 
 Surface and Volume Properties
  Accessible surface: 673.755  Positive charged surface: 340.06  Negative charged surface: 333.695  Volume: 368.875
  Hydrophobic surface: 574.004  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.