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ASINEX-ZINC06680578

 MMsINC code: MMs00444359
Type: Neutral
Formula: C18H20N2O5S2
SMILES:   s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C18H20N2O5S2/c1-2-25-18(22)13-5-7-14(8-6-13)19-17(21)16-11-15(12-26-16)27(23,24)20-9-3-4-10-20/h5-8,11-12H,2-4,9-10H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=59.9929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.499 g/mol  logS: -4.33642  SlogP: 2.9616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469994  Sterimol/B1: 2.37761  Sterimol/B2: 3.82034  Sterimol/B3: 4.39529
  Sterimol/B4: 6.79307  Sterimol/L: 20.9585 
 
 Surface and Volume Properties
  Accessible surface: 670.344  Positive charged surface: 391.648  Negative charged surface: 278.697  Volume: 355.5
  Hydrophobic surface: 509.445  Hydrophilic surface: 160.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.