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NCID-ZINC05217387

 MMsINC code: MMs02449801
Type: Ionized
Formula: C3H6O7S2-2
SMILES:   S(=O)(=O)([O-])C(O)CCS(=O)(=O)[O-]
InChI:   InChI=1/C3H8O7S2/c4-3(12(8,9)10)1-2-11(5,6)7/h3-4H,1-2H2,(H,5,6,7)(H,8,9,10)/p-2/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=41.5027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.206 g/mol  logS: 0.34536  SlogP: -2.2147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145975  Sterimol/B1: 3.09531  Sterimol/B2: 3.32101  Sterimol/B3: 3.47714
  Sterimol/B4: 3.79448  Sterimol/L: 11.1331 
 
 Surface and Volume Properties
  Accessible surface: 337.012  Positive charged surface: 96.9075  Negative charged surface: 240.105  Volume: 136.375
  Hydrophobic surface: 71.2229  Hydrophilic surface: 265.7891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 6  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:


MMs02449800
NCID-ZINC05217387