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ENAMINE-ZINC03383739

 MMsINC code: MMs01408763
Type: Ionized
Formula: C22H19N2O6S2-
SMILES:   s1c-2c(cc1C(OCC(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)=O)CCc1cc(OC)
ccc1-2
InChI:   InChI=1/C22H20N2O6S2/c1-29-16-6-9-18-13(10-16)2-3-14-11-19(31-21(14)18)22(26)30-12-20(25)24-15-4-7-17(8-5-15)32(23,27)28/h4-11H,2-3,12H2,1H3,(H3,23,24,25,27,28)/p-1

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Potential Energy
Epot(MMFF94)=82.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.534 g/mol  logS: -6.79862  SlogP: 3.28934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00889998  Sterimol/B1: 1.969  Sterimol/B2: 2.57608  Sterimol/B3: 3.64032
  Sterimol/B4: 9.74078  Sterimol/L: 22.2777 
 
 Surface and Volume Properties
  Accessible surface: 745.141  Positive charged surface: 406.271  Negative charged surface: 338.87  Volume: 405.875
  Hydrophobic surface: 539.549  Hydrophilic surface: 205.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs01408762
ENAMINE-ZINC03383739