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ASINEX-ZINC01359429

 MMsINC code: MMs00245597
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1ccccc1-c1nc(on1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChI:   InChI=1/C20H20ClN3O3S/c21-18-9-5-4-8-17(18)19-22-20(27-23-19)16-10-12-24(13-11-16)28(25,26)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -6.03193  SlogP: 4.3658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492457  Sterimol/B1: 2.96864  Sterimol/B2: 3.62298  Sterimol/B3: 3.62652
  Sterimol/B4: 5.93399  Sterimol/L: 21.1077 
 
 Surface and Volume Properties
  Accessible surface: 661.87  Positive charged surface: 355.905  Negative charged surface: 305.965  Volume: 369.625
  Hydrophobic surface: 573.104  Hydrophilic surface: 88.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.