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ASINEX-ZINC00922926

 MMsINC code: MMs00222081
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5518 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: 0.0457276  Sterimol/B1: 2.27386  Sterimol/B2: 3.09802  Sterimol/B3: 5.64598
  Sterimol/B4: 9.41734  Sterimol/L: 23.2613 
 
 Surface and Volume Properties
  Accessible surface: 827.613  Positive charged surface: 562.029  Negative charged surface: 265.584  Volume: 494
  Hydrophobic surface: 677.613  Hydrophilic surface: 150
 
 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.