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PUBCHEM-ZINC03121985

 MMsINC code: MMs02996658
Type: Neutral
Formula: C6H11ClO4S
SMILES:   ClCCS(=O)(=O)CCC(OC)=O
InChI:   InChI=1/C6H11ClO4S/c1-11-6(8)2-4-12(9,10)5-3-7/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.93235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.669 g/mol  logS: -0.75708  SlogP: 0.2031  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0442133  Sterimol/B1: 3.03576  Sterimol/B2: 3.03578  Sterimol/B3: 3.1231
  Sterimol/B4: 3.45966  Sterimol/L: 14.6874 
 
 Surface and Volume Properties
  Accessible surface: 405.51  Positive charged surface: 231.952  Negative charged surface: 173.558  Volume: 173.5
  Hydrophobic surface: 230.013  Hydrophilic surface: 175.497
 
 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.