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PUBCHEM-ZINC05821847

 MMsINC code: MMs03400862
Type: Ionized
Formula: C8H17O3S-
SMILES:   S(=O)(=O)([O-])CC(CCCC)CC
InChI:   InChI=1/C8H18O3S/c1-3-5-6-8(4-2)7-12(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=14.1769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.287 g/mol  logS: -2.47424  SlogP: 1.748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956919  Sterimol/B1: 3.07443  Sterimol/B2: 3.33129  Sterimol/B3: 4.5818
  Sterimol/B4: 5.18925  Sterimol/L: 12.0107 
 
 Surface and Volume Properties
  Accessible surface: 403.975  Positive charged surface: 245.396  Negative charged surface: 158.579  Volume: 187.875
  Hydrophobic surface: 253.53  Hydrophilic surface: 150.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03400861
PUBCHEM-ZINC05821847