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ASINEX-ZINC06679804

 MMsINC code: MMs00443825
Type: Neutral
Formula: C18H22N2O5S2
SMILES:   s1c(C)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C18H22N2O5S2/c1-3-25-15-6-4-14(5-7-15)19-18(21)16-12-17(13(2)26-16)27(22,23)20-8-10-24-11-9-20/h4-7,12H,3,8-11H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=91.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.515 g/mol  logS: -4.05756  SlogP: 2.72842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330722  Sterimol/B1: 3.34728  Sterimol/B2: 3.77159  Sterimol/B3: 4.09824
  Sterimol/B4: 6.08687  Sterimol/L: 20.9692 
 
 Surface and Volume Properties
  Accessible surface: 649.732  Positive charged surface: 401.611  Negative charged surface: 248.121  Volume: 361.25
  Hydrophobic surface: 512.439  Hydrophilic surface: 137.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.