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ASINEX-ZINC04944020

 MMsINC code: MMs00408595
Type: Neutral
Formula: C17H26N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C)c(OCC(=O)NC(COC)C)cc1
InChI:   InChI=1/C17H26N2O6S/c1-13-10-15(26(21,22)19-6-8-24-9-7-19)4-5-16(13)25-12-17(20)18-14(2)11-23-3/h4-5,10,14H,6-9,11-12H2,1-3H3,(H,18,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.469 g/mol  logS: -2.44319  SlogP: 0.54582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347339  Sterimol/B1: 2.16541  Sterimol/B2: 2.99255  Sterimol/B3: 4.65259
  Sterimol/B4: 8.34232  Sterimol/L: 19.5753 
 
 Surface and Volume Properties
  Accessible surface: 675.455  Positive charged surface: 505.607  Negative charged surface: 169.848  Volume: 354.625
  Hydrophobic surface: 540.945  Hydrophilic surface: 134.51
 
 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.