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PUBCHEM-ZINC00477445

 MMsINC code: MMs02688551
Type: Neutral
Formula: C7H5Cl3O2S
SMILES:   Clc1c(Cl)c(Cl)sc1C(OCC)=O
InChI:   InChI=1/C7H5Cl3O2S/c1-2-12-7(11)5-3(8)4(9)6(10)13-5/h2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.54 g/mol  logS: -4.41462  SlogP: 3.885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195201  Sterimol/B1: 2.37501  Sterimol/B2: 2.3761  Sterimol/B3: 3.82534
  Sterimol/B4: 5.29664  Sterimol/L: 13.1498 
 
 Surface and Volume Properties
  Accessible surface: 409.554  Positive charged surface: 139.555  Negative charged surface: 269.998  Volume: 189.75
  Hydrophobic surface: 354.95  Hydrophilic surface: 54.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.