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PUBCHEM-ZINC05821480

 MMsINC code: MMs03400524
Type: Ionized
Formula: C7H15O5S-
SMILES:   S(=O)(=O)([O-])CC(O)COCCCC
InChI:   InChI=1/C7H16O5S/c1-2-3-4-12-5-7(8)6-13(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=10.3178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.258 g/mol  logS: -0.66691  SlogP: -0.2908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500562  Sterimol/B1: 3.03647  Sterimol/B2: 3.37985  Sterimol/B3: 3.78584
  Sterimol/B4: 3.95009  Sterimol/L: 14.8437 
 
 Surface and Volume Properties
  Accessible surface: 417.984  Positive charged surface: 256.264  Negative charged surface: 161.72  Volume: 182.5
  Hydrophobic surface: 245.046  Hydrophilic surface: 172.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03400523
PUBCHEM-ZINC05821480