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PUBCHEM-ZINC06020930

 MMsINC code: MMs03496107
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)=23.5887 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: 0.0432484  Sterimol/B1: 2.68837  Sterimol/B2: 2.88348  Sterimol/B3: 3.4278
  Sterimol/B4: 4.49346  Sterimol/L: 15.9157 
 
 Surface and Volume Properties
  Accessible surface: 460.294  Positive charged surface: 244.239  Negative charged surface: 216.054  Volume: 217.375
  Hydrophobic surface: 230.269  Hydrophilic surface: 230.025
 
 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


MMs03496108
PUBCHEM-ZINC06020930