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IBS-ZINC02202483

 MMsINC code: MMs01801154
Type: Neutral
Formula: C22H28N2O6S
SMILES:   S(=O)(=O)(NCC(O)COc1c(cccc1C)C)c1ccccc1C(=O)N1CCOCC1
InChI:   InChI=1/C22H28N2O6S/c1-16-6-5-7-17(2)21(16)30-15-18(25)14-23-31(27,28)20-9-4-3-8-19(20)22(26)24-10-12-29-13-11-24/h3-9,18,23,25H,10-15H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.54 g/mol  logS: -3.5176  SlogP: 1.49404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152322  Sterimol/B1: 3.24877  Sterimol/B2: 3.41785  Sterimol/B3: 6.35662
  Sterimol/B4: 7.06019  Sterimol/L: 16.7553 
 
 Surface and Volume Properties
  Accessible surface: 640.791  Positive charged surface: 385.539  Negative charged surface: 255.252  Volume: 404.875
  Hydrophobic surface: 497.865  Hydrophilic surface: 142.926
 
 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: no related molecules available.