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ASINEX-ZINC04502916

 MMsINC code: MMs00344596
Type: Neutral
Formula: C15H22N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCOCC1)C)c1ccc(OCC)cc1
InChI:   InChI=1/C15H22N2O5S/c1-3-22-13-4-6-14(7-5-13)23(19,20)16(2)12-15(18)17-8-10-21-11-9-17/h4-7H,3,8-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.416 g/mol  logS: -2.03409  SlogP: 0.5646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929347  Sterimol/B1: 3.32296  Sterimol/B2: 3.4103  Sterimol/B3: 4.30905
  Sterimol/B4: 7.97887  Sterimol/L: 16.2405 
 
 Surface and Volume Properties
  Accessible surface: 573.959  Positive charged surface: 424.799  Negative charged surface: 149.16  Volume: 311.125
  Hydrophobic surface: 460.969  Hydrophilic surface: 112.99
 
 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.