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ASINEX-ZINC00933640

 MMsINC code: MMs00225960
Type: Neutral
Formula: C22H23ClN2O4S3
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1sccc1
InChI:   InChI=1/C22H23ClN2O4S3/c23-22-8-2-1-6-18(22)16-25(17-19-7-5-15-30-19)32(28,29)21-11-9-20(10-12-21)31(26,27)24-13-3-4-14-24/h1-2,5-12,15H,3-4,13-14,16-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.087 g/mol  logS: -5.84114  SlogP: 5.1099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784752  Sterimol/B1: 2.61394  Sterimol/B2: 3.86058  Sterimol/B3: 4.20717
  Sterimol/B4: 8.42197  Sterimol/L: 18.7937 
 
 Surface and Volume Properties
  Accessible surface: 680.117  Positive charged surface: 378.261  Negative charged surface: 301.856  Volume: 431.875
  Hydrophobic surface: 577.945  Hydrophilic surface: 102.172
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.