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CHEMDIV-ZINC02602293

 MMsINC code: MMs00883568
Type: Neutral
Formula: C17H22N2O5S2
SMILES:   s1cccc1S(=O)(=O)NC(C(C)C)C(=O)Nc1cc(OC)ccc1OC
InChI:   InChI=1/C17H22N2O5S2/c1-11(2)16(19-26(21,22)15-6-5-9-25-15)17(20)18-13-10-12(23-3)7-8-14(13)24-4/h5-11,16,19H,1-4H3,(H,18,20)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.504 g/mol  logS: -4.01581  SlogP: 2.7069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123166  Sterimol/B1: 2.89227  Sterimol/B2: 3.83338  Sterimol/B3: 4.32848
  Sterimol/B4: 9.5665  Sterimol/L: 13.5274 
 
 Surface and Volume Properties
  Accessible surface: 615.909  Positive charged surface: 387.567  Negative charged surface: 228.342  Volume: 353.875
  Hydrophobic surface: 481.887  Hydrophilic surface: 134.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.