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ASINEX-ZINC00934050

 MMsINC code: MMs00226172
Type: Neutral
Formula: C24H28N2O5S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C)cc1)CC1OCCC1
InChI:   InChI=1/C24H28N2O5S3/c1-25(17-20-7-3-2-4-8-20)33(27,28)23-11-13-24(14-12-23)34(29,30)26(18-21-9-5-15-31-21)19-22-10-6-16-32-22/h2-4,6-8,10-14,16,21H,5,9,15,17-19H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.695 g/mol  logS: -5.24949  SlogP: 4.4715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365419  Sterimol/B1: 2.61972  Sterimol/B2: 3.8334  Sterimol/B3: 4.66197
  Sterimol/B4: 9.1737  Sterimol/L: 21.5072 
 
 Surface and Volume Properties
  Accessible surface: 745.517  Positive charged surface: 431.788  Negative charged surface: 313.73  Volume: 462.5
  Hydrophobic surface: 643.697  Hydrophilic surface: 101.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.