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NCID-ZINC01618656

 MMsINC code: MMs02267375
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+/m1/s1

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Potential Energy
Epot(MMFF94)=55.3088 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: 0.23815  Sterimol/B1: 2.94555  Sterimol/B2: 3.13791  Sterimol/B3: 4.22644
  Sterimol/B4: 7.55702  Sterimol/L: 11.3437 
 
 Surface and Volume Properties
  Accessible surface: 453.146  Positive charged surface: 292.674  Negative charged surface: 160.471  Volume: 227.5
  Hydrophobic surface: 174.536  Hydrophilic surface: 278.61
 
 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


MMs02267376
NCID-ZINC01618656