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PUBCHEM-ZINC00477444

 MMsINC code: MMs02688550
Type: Neutral
Formula: C6H3Cl3O2S
SMILES:   Clc1c(Cl)c(Cl)sc1C(OC)=O
InChI:   InChI=1/C6H3Cl3O2S/c1-11-6(10)4-2(7)3(8)5(9)12-4/h1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.513 g/mol  logS: -4.08741  SlogP: 3.4949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144768  Sterimol/B1: 2.37465  Sterimol/B2: 2.37545  Sterimol/B3: 3.77351
  Sterimol/B4: 4.94611  Sterimol/L: 11.5731 
 
 Surface and Volume Properties
  Accessible surface: 374.326  Positive charged surface: 124.264  Negative charged surface: 250.062  Volume: 171
  Hydrophobic surface: 338.585  Hydrophilic surface: 35.741
 
 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.