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ASINEX-ZINC01325243

 MMsINC code: MMs00234848
Type: Neutral
Formula: C17H24N2O6S2
SMILES:   S(=O)(=O)(N1CC(CCC1)C(O)=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C17H24N2O6S2/c20-17(21)14-5-4-12-19(13-14)27(24,25)16-8-6-15(7-9-16)26(22,23)18-10-2-1-3-11-18/h6-9,14H,1-5,10-13H2,(H,20,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=14.3366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.519 g/mol  logS: -2.27085  SlogP: 1.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756504  Sterimol/B1: 4.09187  Sterimol/B2: 4.46133  Sterimol/B3: 4.65836
  Sterimol/B4: 5.37294  Sterimol/L: 16.9405 
 
 Surface and Volume Properties
  Accessible surface: 616.992  Positive charged surface: 388.337  Negative charged surface: 228.655  Volume: 354.75
  Hydrophobic surface: 415.373  Hydrophilic surface: 201.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00234849
ASINEX-ZINC01325243