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PUBCHEM-ZINC05286222

 MMsINC code: MMs03233550
Type: Neutral
Formula: C8H5Cl3O2S
SMILES:   ClC(Cl)(Cl)C(=O)CC(=O)c1sccc1
InChI:   InChI=1/C8H5Cl3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.551 g/mol  logS: -4.11749  SlogP: 3.6801  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0353725  Sterimol/B1: 3.39867  Sterimol/B2: 3.51435  Sterimol/B3: 3.51783
  Sterimol/B4: 3.91592  Sterimol/L: 13.2456 
 
 Surface and Volume Properties
  Accessible surface: 413.04  Positive charged surface: 92.559  Negative charged surface: 320.481  Volume: 202.625
  Hydrophobic surface: 186.43  Hydrophilic surface: 226.61
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03233552
PUBCHEM-ZINC05286222


MMs03233554
PUBCHEM-ZINC05286222


MMs03233551
PUBCHEM-ZINC05286222


MMs03233553
PUBCHEM-ZINC05286222