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CHEMBLOCK-ZINC00139848

 MMsINC code: MMs00501263
Type: Ionized
Formula: C8H4O6S-2
SMILES:   s1c(c2OCCOc2c1C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H6O6S/c9-7(10)5-3-4(14-2-1-13-3)6(15-5)8(11)12/h1-2H2,(H,9,10)(H,11,12)/p-2

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Potential Energy
Epot(MMFF94)=51.6934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.18 g/mol  logS: -2.05377  SlogP: -1.7537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945644  Sterimol/B1: 2.57978  Sterimol/B2: 3.22961  Sterimol/B3: 4.54515
  Sterimol/B4: 5.95093  Sterimol/L: 9.29963 
 
 Surface and Volume Properties
  Accessible surface: 364.174  Positive charged surface: 160.777  Negative charged surface: 203.397  Volume: 165.875
  Hydrophobic surface: 170.019  Hydrophilic surface: 194.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs00501262
CHEMBLOCK-ZINC00139848