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PUBCHEM-ZINC01532280

 MMsINC code: MMs02813566
Type: Ionized
Formula: C5H11O4S2-
SMILES:   S(CC(O)C)CCS(=O)(=O)[O-]
InChI:   InChI=1/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=11.7585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.271 g/mol  logS: -0.79916  SlogP: -0.3544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585537  Sterimol/B1: 2.78259  Sterimol/B2: 2.78275  Sterimol/B3: 3.35072
  Sterimol/B4: 3.99097  Sterimol/L: 13.3632 
 
 Surface and Volume Properties
  Accessible surface: 380.13  Positive charged surface: 196.094  Negative charged surface: 184.036  Volume: 160.75
  Hydrophobic surface: 173.55  Hydrophilic surface: 206.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02813565
PUBCHEM-ZINC01532280