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PUBCHEM-ZINC06019543

 MMsINC code: MMs03494856
Type: Neutral
Formula: C13H7Cl5O2S
SMILES:   Clc1cc(S(=O)(=O)C)c(Cl)cc1-c1cc(Cl)c(Cl)cc1Cl
InChI:   InChI=1/C13H7Cl5O2S/c1-21(19,20)13-5-9(15)7(3-12(13)18)6-2-10(16)11(17)4-8(6)14/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.528 g/mol  logS: -7.6234  SlogP: 6.0241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713761  Sterimol/B1: 3.21084  Sterimol/B2: 3.83528  Sterimol/B3: 4.46748
  Sterimol/B4: 5.44677  Sterimol/L: 15.7155 
 
 Surface and Volume Properties
  Accessible surface: 531.332  Positive charged surface: 130.425  Negative charged surface: 399.232  Volume: 290.875
  Hydrophobic surface: 469.266  Hydrophilic surface: 62.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.