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NIH-ZINC02938491

 MMsINC code: MMs02524995
Type: Neutral
Formula: C22H22N2O5S
SMILES:   S(=O)(=O)(NC(CC(=O)N1CCc2c1cccc2)c1occc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H22N2O5S/c1-28-17-8-10-18(11-9-17)30(26,27)23-19(21-7-4-14-29-21)15-22(25)24-13-12-16-5-2-3-6-20(16)24/h2-11,14,19,23H,12-13,15H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.493 g/mol  logS: -4.74894  SlogP: 3.38267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663792  Sterimol/B1: 2.16288  Sterimol/B2: 4.41581  Sterimol/B3: 5.41687
  Sterimol/B4: 5.5018  Sterimol/L: 18.674 
 
 Surface and Volume Properties
  Accessible surface: 653.388  Positive charged surface: 404.634  Negative charged surface: 248.754  Volume: 382.875
  Hydrophobic surface: 546.158  Hydrophilic surface: 107.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.