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ENAMINE-ZINC03512531

 MMsINC code: MMs01483933
Type: Neutral
Formula: C19H20N2O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)COC(=O)c1ccccc1O)c1ccccc1
InChI:   InChI=1/C19H20N2O6S/c22-17-9-5-4-8-16(17)19(24)27-14-18(23)20-10-12-21(13-11-20)28(25,26)15-6-2-1-3-7-15/h1-9,22H,10-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.443 g/mol  logS: -3.32798  SlogP: 1.0821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063591  Sterimol/B1: 2.40421  Sterimol/B2: 3.24519  Sterimol/B3: 6.0561
  Sterimol/B4: 6.09952  Sterimol/L: 19.6161 
 
 Surface and Volume Properties
  Accessible surface: 650.553  Positive charged surface: 384.528  Negative charged surface: 266.025  Volume: 355.875
  Hydrophobic surface: 487.878  Hydrophilic surface: 162.675
 
 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.