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CHEMBLOCK-ZINC01424151

 MMsINC code: MMs00520028
Type: Neutral
Formula: C20H21NO6S
SMILES:   S(=O)(=O)(NCc1oc(cc1)C(OCC)=O)c1c2c(cccc2)c(OCC)cc1
InChI:   InChI=1/C20H21NO6S/c1-3-25-17-11-12-19(16-8-6-5-7-15(16)17)28(23,24)21-13-14-9-10-18(27-14)20(22)26-4-2/h5-12,21H,3-4,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=55.5351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.455 g/mol  logS: -5.85966  SlogP: 3.7531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644376  Sterimol/B1: 2.48975  Sterimol/B2: 2.5962  Sterimol/B3: 6.50393
  Sterimol/B4: 7.54105  Sterimol/L: 20.5853 
 
 Surface and Volume Properties
  Accessible surface: 692.637  Positive charged surface: 406.824  Negative charged surface: 276.917  Volume: 362.375
  Hydrophobic surface: 509.334  Hydrophilic surface: 183.303
 
 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.