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ENAMINE-ZINC03425127

 MMsINC code: MMs01433948
Type: Neutral
Formula: C16H13Cl2NO5S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1C(OCC(=O)C)=O
InChI:   InChI=1/C16H13Cl2NO5S/c1-10(20)9-24-16(21)12-4-2-3-5-14(12)19-25(22,23)15-8-11(17)6-7-13(15)18/h2-8,19H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.254 g/mol  logS: -5.23574  SlogP: 3.54  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0503246  Sterimol/B1: 3.68746  Sterimol/B2: 4.14713  Sterimol/B3: 4.38745
  Sterimol/B4: 6.32656  Sterimol/L: 17.828 
 
 Surface and Volume Properties
  Accessible surface: 590.77  Positive charged surface: 247.649  Negative charged surface: 343.121  Volume: 321.625
  Hydrophobic surface: 454.444  Hydrophilic surface: 136.326
 
 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.