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ASINEX-ZINC00886328

 MMsINC code: MMs00208069
Type: Neutral
Formula: C22H28N2O6S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1cc(OC)ccc1OC)c1ccc(cc1)C
InChI:   InChI=1/C22H28N2O6S/c1-16-6-9-19(10-7-16)31(26,27)24(15-22(25)23-14-18-5-4-12-30-18)20-13-17(28-2)8-11-21(20)29-3/h6-11,13,18H,4-5,12,14-15H2,1-3H3,(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.54 g/mol  logS: -4.56457  SlogP: 2.50272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658385  Sterimol/B1: 2.2084  Sterimol/B2: 3.99729  Sterimol/B3: 4.79567
  Sterimol/B4: 12.4268  Sterimol/L: 18.0503 
 
 Surface and Volume Properties
  Accessible surface: 717.698  Positive charged surface: 516.921  Negative charged surface: 200.778  Volume: 414.375
  Hydrophobic surface: 614.219  Hydrophilic surface: 103.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.