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PUBCHEM-ZINC06020948

 MMsINC code: MMs03496129
Type: Neutral
Formula: C8H16Cl2O3S
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)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=3.1336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.185 g/mol  logS: -2.27594  SlogP: 2.9434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459187  Sterimol/B1: 2.58404  Sterimol/B2: 3.66629  Sterimol/B3: 3.68721
  Sterimol/B4: 3.93201  Sterimol/L: 15.9334 
 
 Surface and Volume Properties
  Accessible surface: 464.43  Positive charged surface: 230.062  Negative charged surface: 234.367  Volume: 220.5
  Hydrophobic surface: 213.484  Hydrophilic surface: 250.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03496130
PUBCHEM-ZINC06020948