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IFLAB-ZINC02457767

 MMsINC code: MMs01990828
Type: Neutral
Formula: C20H22N2O7S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)COc1ccccc1O)c1cc2OCCOc2cc1
InChI:   InChI=1/C20H22N2O7S/c23-16-3-1-2-4-17(16)29-14-20(24)21-7-9-22(10-8-21)30(25,26)15-5-6-18-19(13-15)28-12-11-27-18/h1-6,13,23H,7-12,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.469 g/mol  logS: -3.24623  SlogP: 1.0753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802784  Sterimol/B1: 2.15616  Sterimol/B2: 4.43281  Sterimol/B3: 4.7603
  Sterimol/B4: 7.15786  Sterimol/L: 20.0114 
 
 Surface and Volume Properties
  Accessible surface: 682.727  Positive charged surface: 450.116  Negative charged surface: 232.611  Volume: 375
  Hydrophobic surface: 519.087  Hydrophilic surface: 163.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.