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PUBCHEM-ZINC00339783

 MMsINC code: MMs02658979
Type: Neutral
Formula: C13H13ClN2O4S
SMILES:   Clc1ncc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1
InChI:   InChI=1/C13H13ClN2O4S/c1-19-9-3-5-12(20-2)11(7-9)16-21(17,18)10-4-6-13(14)15-8-10/h3-8,16H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.776 g/mol  logS: -2.93489  SlogP: 2.553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265387  Sterimol/B1: 2.51602  Sterimol/B2: 4.87668  Sterimol/B3: 5.14731
  Sterimol/B4: 8.71219  Sterimol/L: 12.4009 
 
 Surface and Volume Properties
  Accessible surface: 516.158  Positive charged surface: 293.816  Negative charged surface: 222.342  Volume: 271
  Hydrophobic surface: 400.396  Hydrophilic surface: 115.762
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.