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PUBCHEM-ZINC02037960

 MMsINC code: MMs02862305
Type: Ionized
Formula: C8H12O4S2-2
SMILES:   S(C(SCC(=O)[O-])(CC)C)CC(=O)[O-]
InChI:   InChI=1/C8H14O4S2/c1-3-8(2,13-4-6(9)10)14-5-7(11)12/h3-5H2,1-2H3,(H,9,10)(H,11,12)/p-2

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Potential Energy
Epot(MMFF94)=58.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.312 g/mol  logS: -2.99903  SlogP: -0.9212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223154  Sterimol/B1: 2.21501  Sterimol/B2: 2.33215  Sterimol/B3: 4.45869
  Sterimol/B4: 7.77205  Sterimol/L: 12.4966 
 
 Surface and Volume Properties
  Accessible surface: 421.911  Positive charged surface: 190.423  Negative charged surface: 231.488  Volume: 203.875
  Hydrophobic surface: 165.429  Hydrophilic surface: 256.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02862304
PUBCHEM-ZINC02037960