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ASINEX-ZINC00786754

 MMsINC code: MMs00164042
Type: Neutral
Formula: C20H24N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCCC1)c1cc(OC)ccc1OC)c1ccccc1
InChI:   InChI=1/C20H24N2O5S/c1-26-16-10-11-19(27-2)18(14-16)22(15-20(23)21-12-6-7-13-21)28(24,25)17-8-4-3-5-9-17/h3-5,8-11,14H,6-7,12-13,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.487 g/mol  logS: -3.84202  SlogP: 2.5215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215712  Sterimol/B1: 2.30277  Sterimol/B2: 2.34851  Sterimol/B3: 7.25022
  Sterimol/B4: 10.2444  Sterimol/L: 14.5997 
 
 Surface and Volume Properties
  Accessible surface: 649.967  Positive charged surface: 465.158  Negative charged surface: 184.809  Volume: 374
  Hydrophobic surface: 581.897  Hydrophilic surface: 68.07
 
 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.