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PUBCHEM-ZINC02179118

 MMsINC code: MMs02881810
Type: Neutral
Formula: C8H7Cl3O2S
SMILES:   Clc1c(Cl)c(Cl)sc1C(OCCC)=O
InChI:   InChI=1/C8H7Cl3O2S/c1-2-3-13-8(12)6-4(9)5(10)7(11)14-6/h2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.1742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.567 g/mol  logS: -4.61639  SlogP: 4.2751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200905  Sterimol/B1: 2.37475  Sterimol/B2: 2.37643  Sterimol/B3: 4.40366
  Sterimol/B4: 4.70159  Sterimol/L: 14.301 
 
 Surface and Volume Properties
  Accessible surface: 443.381  Positive charged surface: 166.779  Negative charged surface: 276.602  Volume: 208.25
  Hydrophobic surface: 388.254  Hydrophilic surface: 55.127
 
 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.