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ENAMINE-ZINC03316763

 MMsINC code: MMs01367413
Type: Neutral
Formula: C18H20N2O6S2
SMILES:   s1cc(cc1)CC(OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)=O
InChI:   InChI=1/C18H20N2O6S2/c21-17(12-26-18(22)11-14-5-10-27-13-14)19-15-1-3-16(4-2-15)28(23,24)20-6-8-25-9-7-20/h1-5,10,13H,6-9,11-12H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.498 g/mol  logS: -3.6833  SlogP: 1.49337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0286443  Sterimol/B1: 3.67502  Sterimol/B2: 3.8661  Sterimol/B3: 4.36459
  Sterimol/B4: 4.7002  Sterimol/L: 22.0988 
 
 Surface and Volume Properties
  Accessible surface: 686.419  Positive charged surface: 410.112  Negative charged surface: 276.306  Volume: 361.25
  Hydrophobic surface: 537.605  Hydrophilic surface: 148.814
 
 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.