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IBS-ZINC05451847

 MMsINC code: MMs01948594
Type: Neutral
Formula: C20H24N2O5S
SMILES:   S(=O)(=O)(N1CCc2c(cc(OC)c(OC)c2)C1C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H24N2O5S/c1-13-18-12-20(27-4)19(26-3)11-15(18)9-10-22(13)28(24,25)17-7-5-16(6-8-17)21-14(2)23/h5-8,11-13H,9-10H2,1-4H3,(H,21,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.487 g/mol  logS: -3.88763  SlogP: 3.06567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222188  Sterimol/B1: 2.75557  Sterimol/B2: 4.88635  Sterimol/B3: 4.90576
  Sterimol/B4: 9.32194  Sterimol/L: 15.7977 
 
 Surface and Volume Properties
  Accessible surface: 654.841  Positive charged surface: 444.649  Negative charged surface: 210.193  Volume: 370.25
  Hydrophobic surface: 513.83  Hydrophilic surface: 141.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.