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ENAMINE-ZINC03310698

 MMsINC code: MMs01363707
Type: Neutral
Formula: C22H25ClN2O6S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(CCCC2)c1C(OCC)=O
InChI:   InChI=1/C22H25ClN2O6S2/c1-2-31-22(27)19-15-5-3-4-6-18(15)32-21(19)24-20(26)16-13-14(7-8-17(16)23)33(28,29)25-9-11-30-12-10-25/h7-8,13H,2-6,9-12H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=106.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.035 g/mol  logS: -6.05696  SlogP: 3.73014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839408  Sterimol/B1: 2.15779  Sterimol/B2: 2.46231  Sterimol/B3: 6.55043
  Sterimol/B4: 11.1719  Sterimol/L: 18.7729 
 
 Surface and Volume Properties
  Accessible surface: 752.173  Positive charged surface: 472.578  Negative charged surface: 279.595  Volume: 434.5
  Hydrophobic surface: 613.345  Hydrophilic surface: 138.828
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.