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ASINEX-ZINC04855143

 MMsINC code: MMs00383918
Type: Neutral
Formula: C8H5Cl3O3S
SMILES:   Clc1cc(Cl)cc(Cl)c1OS(=O)(=O)C=C
InChI:   InChI=1/C8H5Cl3O3S/c1-2-15(12,13)14-8-6(10)3-5(9)4-7(8)11/h2-4H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.55 g/mol  logS: -4.1242  SlogP: 3.4989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573332  Sterimol/B1: 2.75384  Sterimol/B2: 3.35846  Sterimol/B3: 3.46554
  Sterimol/B4: 5.71513  Sterimol/L: 12.1931 
 
 Surface and Volume Properties
  Accessible surface: 407.634  Positive charged surface: 98.6632  Negative charged surface: 308.971  Volume: 201.875
  Hydrophobic surface: 307.898  Hydrophilic surface: 99.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.