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ASINEX-ZINC00933305

 MMsINC code: MMs00225805
Type: Neutral
Formula: C22H24N2O4S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)CCc1ccccc1
InChI:   InChI=1/C22H24N2O4S3/c25-30(26,23-19-8-9-19)21-10-12-22(13-11-21)31(27,28)24(17-20-7-4-16-29-20)15-14-18-5-2-1-3-6-18/h1-7,10-13,16,19,23H,8-9,14-15,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.642 g/mol  logS: -5.09274  SlogP: 3.88877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796357  Sterimol/B1: 2.45504  Sterimol/B2: 3.9014  Sterimol/B3: 5.11652
  Sterimol/B4: 12.0029  Sterimol/L: 18.1472 
 
 Surface and Volume Properties
  Accessible surface: 725.131  Positive charged surface: 352.525  Negative charged surface: 372.606  Volume: 424.375
  Hydrophobic surface: 553.927  Hydrophilic surface: 171.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.