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ASINEX-ZINC00886788

 MMsINC code: MMs00208268
Type: Neutral
Formula: C22H28N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C)c1cc(OC)ccc1OC)c1ccccc1
InChI:   InChI=1/C22H28N2O5S/c1-17-11-13-23(14-12-17)22(25)16-24(30(26,27)19-7-5-4-6-8-19)20-15-18(28-2)9-10-21(20)29-3/h4-10,15,17H,11-14,16H2,1-3H3

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Potential Energy
Epot(MMFF94)=113.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.541 g/mol  logS: -4.55901  SlogP: 3.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205591  Sterimol/B1: 3.61579  Sterimol/B2: 5.48146  Sterimol/B3: 6.15096
  Sterimol/B4: 8.77218  Sterimol/L: 14.7445 
 
 Surface and Volume Properties
  Accessible surface: 659.638  Positive charged surface: 480.257  Negative charged surface: 179.381  Volume: 405.375
  Hydrophobic surface: 570.352  Hydrophilic surface: 89.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.