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ENAMINE-ZINC05518122

 MMsINC code: MMs01619598
Type: Neutral
Formula: C16H18N2O4S2
SMILES:   s1cccc1\C=N\c1cc(S(=O)(=O)N2CCOCC2)ccc1OC
InChI:   InChI=1/C16H18N2O4S2/c1-21-16-5-4-14(24(19,20)18-6-8-22-9-7-18)11-15(16)17-12-13-3-2-10-23-13/h2-5,10-12H,6-9H2,1H3/b17-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.462 g/mol  logS: -3.37171  SlogP: 2.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688032  Sterimol/B1: 1.969  Sterimol/B2: 3.06312  Sterimol/B3: 4.69388
  Sterimol/B4: 9.4659  Sterimol/L: 16.2802 
 
 Surface and Volume Properties
  Accessible surface: 605.116  Positive charged surface: 382.773  Negative charged surface: 222.343  Volume: 319.375
  Hydrophobic surface: 513.07  Hydrophilic surface: 92.046
 
 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.