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ENAMINE-ZINC03373307

 MMsINC code: MMs01402968
Type: Neutral
Formula: C18H24N2O5S2
SMILES:   s1cccc1S(=O)(=O)N(CCCOC)CC(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C18H24N2O5S2/c1-3-25-16-9-7-15(8-10-16)19-17(21)14-20(11-5-12-24-2)27(22,23)18-6-4-13-26-18/h4,6-10,13H,3,5,11-12,14H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=82.0437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.531 g/mol  logS: -3.98188  SlogP: 2.8127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839423  Sterimol/B1: 2.63524  Sterimol/B2: 4.08125  Sterimol/B3: 5.91178
  Sterimol/B4: 7.13124  Sterimol/L: 20.2049 
 
 Surface and Volume Properties
  Accessible surface: 689.625  Positive charged surface: 446.541  Negative charged surface: 243.085  Volume: 375.75
  Hydrophobic surface: 565.501  Hydrophilic surface: 124.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.