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CHEMDIV-ZINC06913913

 MMsINC code: MMs01060274
Type: Neutral
Formula: C14H15NO5S2
SMILES:   s1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)c1C(OC)=O
InChI:   InChI=1/C14H15NO5S2/c1-3-20-11-6-4-10(5-7-11)15-22(17,18)12-8-9-21-13(12)14(16)19-2/h4-9,15H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.408 g/mol  logS: -3.61271  SlogP: 2.7342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130289  Sterimol/B1: 3.62304  Sterimol/B2: 3.73024  Sterimol/B3: 5.08312
  Sterimol/B4: 5.58228  Sterimol/L: 15.8032 
 
 Surface and Volume Properties
  Accessible surface: 557.608  Positive charged surface: 324.881  Negative charged surface: 232.728  Volume: 287.5
  Hydrophobic surface: 434.05  Hydrophilic surface: 123.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.