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IBS-ZINC02092536

 MMsINC code: MMs01782652
Type: Neutral
Formula: C22H23NO6S
SMILES:   S(=O)(=O)(NCCC(Oc1ccc2c(OC(=O)C=C2CC)c1C)=O)c1ccc(cc1)C
InChI:   InChI=1/C22H23NO6S/c1-4-16-13-21(25)29-22-15(3)19(10-9-18(16)22)28-20(24)11-12-23-30(26,27)17-7-5-14(2)6-8-17/h5-10,13,23H,4,11-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=70.0863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.493 g/mol  logS: -6.11141  SlogP: 3.28984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642232  Sterimol/B1: 2.6637  Sterimol/B2: 3.67391  Sterimol/B3: 6.10216
  Sterimol/B4: 6.73738  Sterimol/L: 18.7826 
 
 Surface and Volume Properties
  Accessible surface: 709.905  Positive charged surface: 400.631  Negative charged surface: 309.274  Volume: 390.125
  Hydrophobic surface: 516.81  Hydrophilic surface: 193.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.