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ENAMINE-ZINC03336306

 MMsINC code: MMs01380026
Type: Neutral
Formula: C19H26N2O6S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(C(OCC(=O)N2CC(CCC2)C)=O)c(O)cc1
InChI:   InChI=1/C19H26N2O6S/c1-14-5-4-8-20(12-14)18(23)13-27-19(24)16-11-15(6-7-17(16)22)28(25,26)21-9-2-3-10-21/h6-7,11,14,22H,2-5,8-10,12-13H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.491 g/mol  logS: -2.8931  SlogP: 1.592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052079  Sterimol/B1: 2.67935  Sterimol/B2: 3.87297  Sterimol/B3: 4.06289
  Sterimol/B4: 9.05414  Sterimol/L: 16.9063 
 
 Surface and Volume Properties
  Accessible surface: 679.406  Positive charged surface: 470.172  Negative charged surface: 209.234  Volume: 371
  Hydrophobic surface: 490.514  Hydrophilic surface: 188.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.