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CHEMBLOCK-ZINC00139848

 MMsINC code: MMs00501262
Type: Neutral
Formula: C8H6O6S
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)

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Potential Energy
Epot(MMFF94)=27.4828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.196 g/mol  logS: -1.53287  SlogP: 0.9157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428227  Sterimol/B1: 2.38431  Sterimol/B2: 2.56108  Sterimol/B3: 3.29067
  Sterimol/B4: 6.99619  Sterimol/L: 10.8044 
 
 Surface and Volume Properties
  Accessible surface: 379.3  Positive charged surface: 228.721  Negative charged surface: 150.579  Volume: 174.125
  Hydrophobic surface: 176.903  Hydrophilic surface: 202.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00501263
CHEMBLOCK-ZINC00139848