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NCID-ZINC05493707

 MMsINC code: MMs02467025
Type: Neutral
Formula: C9H16O8S
SMILES:   S(O)(=O)(=O)CC1OC(OCC=C)C(O)C(O)C1O
InChI:   InChI=1/C9H16O8S/c1-2-3-16-9-8(12)7(11)6(10)5(17-9)4-18(13,14)15/h2,5-12H,1,3-4H2,(H,13,14,15)/t5-,6+,7+,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=42.1428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.285 g/mol  logS: 0.18545  SlogP: -2.6813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111149  Sterimol/B1: 2.82734  Sterimol/B2: 4.06274  Sterimol/B3: 5.50009
  Sterimol/B4: 6.22793  Sterimol/L: 12.1681 
 
 Surface and Volume Properties
  Accessible surface: 471.642  Positive charged surface: 286.822  Negative charged surface: 184.82  Volume: 227.125
  Hydrophobic surface: 173.866  Hydrophilic surface: 297.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02467026
NCID-ZINC05493707