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ASINEX-ZINC00922924

 MMsINC code: MMs00222080
Type: Neutral
Formula: C26H36N2O6S2
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1ccc(S(=O)(=O)N(CC2OCCC2)Cc2ccc(OCC)c
c2)cc1
InChI:   InChI=1/C26H36N2O6S2/c1-3-33-23-8-6-22(7-9-23)19-28(20-24-5-4-18-34-24)36(31,32)26-12-10-25(11-13-26)35(29,30)27-16-14-21(2)15-17-27/h6-13,21,24H,3-5,14-20H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.714 g/mol  logS: -5.32188  SlogP: 4.1422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840385  Sterimol/B1: 2.12955  Sterimol/B2: 2.75668  Sterimol/B3: 5.9329
  Sterimol/B4: 12.1725  Sterimol/L: 20.3043 
 
 Surface and Volume Properties
  Accessible surface: 815.179  Positive charged surface: 552.091  Negative charged surface: 263.088  Volume: 496
  Hydrophobic surface: 648.306  Hydrophilic surface: 166.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.