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ASINEX-ZINC00922627

 MMsINC code: MMs00221951
Type: Neutral
Formula: C21H27N3O6S2
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(OC)ccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C21H27N3O6S2/c1-29-19-4-2-3-18(17-19)22-9-11-23(12-10-22)31(25,26)20-5-7-21(8-6-20)32(27,28)24-13-15-30-16-14-24/h2-8,17H,9-16H2,1H3

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Potential Energy
Epot(MMFF94)=158.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.594 g/mol  logS: -3.42445  SlogP: 1.227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257691  Sterimol/B1: 2.45036  Sterimol/B2: 3.52961  Sterimol/B3: 5.25458
  Sterimol/B4: 5.75159  Sterimol/L: 22.4687 
 
 Surface and Volume Properties
  Accessible surface: 723.419  Positive charged surface: 491.07  Negative charged surface: 232.349  Volume: 418.125
  Hydrophobic surface: 581.714  Hydrophilic surface: 141.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.