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ANALYTICONDISCOVERY-ZINC04222823

 MMsINC code: MMs00031324
Type: Neutral
Formula: C23H22N2O6S
SMILES:   S(=O)(=O)(NC1C2OCC(OC(=O)Nc3ccccc3)C2OC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H22N2O6S/c26-23(24-17-8-2-1-3-9-17)31-20-14-30-21-19(13-29-22(20)21)25-32(27,28)18-11-10-15-6-4-5-7-16(15)12-18/h1-12,19-22,25H,13-14H2,(H,24,26)/t19-,20+,21+,22+/m0/s1

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Potential Energy
Epot(MMFF94)=100.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.503 g/mol  logS: -5.75695  SlogP: 2.9016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748052  Sterimol/B1: 4.07355  Sterimol/B2: 4.09657  Sterimol/B3: 4.73937
  Sterimol/B4: 7.03269  Sterimol/L: 18.8427 
 
 Surface and Volume Properties
  Accessible surface: 711.924  Positive charged surface: 420.715  Negative charged surface: 282.364  Volume: 402.875
  Hydrophobic surface: 562.427  Hydrophilic surface: 149.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.