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PUBCHEM-ZINC05828879

 MMsINC code: MMs03404250
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-/m1/s1

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Potential Energy
Epot(MMFF94)=41.5024 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: 0.145875  Sterimol/B1: 3.09575  Sterimol/B2: 3.3203  Sterimol/B3: 3.4777
  Sterimol/B4: 3.79417  Sterimol/L: 11.1317 
 
 Surface and Volume Properties
  Accessible surface: 335.997  Positive charged surface: 96.5477  Negative charged surface: 239.45  Volume: 136.25
  Hydrophobic surface: 71.1424  Hydrophilic surface: 264.8546
 
 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:


MMs03404249
PUBCHEM-ZINC05828879