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PUBCHEM-ZINC06020948

 MMsINC code: MMs03496130
Type: Ionized
Formula: C8H15Cl2O3S-
SMILES:   ClC(CC(Cl)C)CCCCS(=O)(=O)[O-]
InChI:   InChI=1/C8H16Cl2O3S/c1-7(9)6-8(10)4-2-3-5-14(11,12)13/h7-8H,2-6H2,1H3,(H,11,12,13)/p-1/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.177 g/mol  logS: -2.34746  SlogP: 3.1665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508233  Sterimol/B1: 2.64072  Sterimol/B2: 3.58291  Sterimol/B3: 3.68938
  Sterimol/B4: 4.34628  Sterimol/L: 15.6253 
 
 Surface and Volume Properties
  Accessible surface: 460.501  Positive charged surface: 209.613  Negative charged surface: 250.888  Volume: 217.375
  Hydrophobic surface: 216.071  Hydrophilic surface: 244.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03496129
PUBCHEM-ZINC06020948