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ASINEX-ZINC01363323

 MMsINC code: MMs00247520
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C20H20ClN3O3S/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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1884 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: 0.0597604  Sterimol/B1: 3.68309  Sterimol/B2: 4.83433  Sterimol/B3: 5.73904
  Sterimol/B4: 6.16978  Sterimol/L: 17.5762 
 
 Surface and Volume Properties
  Accessible surface: 661.472  Positive charged surface: 336.937  Negative charged surface: 324.536  Volume: 369.875
  Hydrophobic surface: 558.275  Hydrophilic surface: 103.197
 
 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.