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PUBCHEM-ZINC06381301

 MMsINC code: MMs03695617
Type: Ionized
Formula: C6H13O5S2-
SMILES:   S(=O)(=O)(CC(S(=O)(=O)[O-])CCC)C
InChI:   InChI=1/C6H14O5S2/c1-3-4-6(13(9,10)11)5-12(2,7)8/h6H,3-5H2,1-2H3,(H,9,10,11)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=1.33001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.297 g/mol  logS: -0.83798  SlogP: -0.2551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108485  Sterimol/B1: 2.57592  Sterimol/B2: 3.21681  Sterimol/B3: 3.70965
  Sterimol/B4: 6.38706  Sterimol/L: 11.6709 
 
 Surface and Volume Properties
  Accessible surface: 393.521  Positive charged surface: 189.82  Negative charged surface: 203.701  Volume: 181.375
  Hydrophobic surface: 211.779  Hydrophilic surface: 181.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03695616
PUBCHEM-ZINC06381301