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NCID-ZINC01679066

 MMsINC code: MMs02313668
Type: Neutral
Formula: C11H20O8S2
SMILES:   S(=O)(=O)(C(S(=O)(=O)CC)(CCC(O)=O)CCC(O)=O)CC
InChI:   InChI=1/C11H20O8S2/c1-3-20(16,17)11(7-5-9(12)13,8-6-10(14)15)21(18,19)4-2/h3-8H2,1-2H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=40.7712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.405 g/mol  logS: -0.68232  SlogP: 0.2817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180965  Sterimol/B1: 2.30301  Sterimol/B2: 3.2338  Sterimol/B3: 4.41423
  Sterimol/B4: 7.77591  Sterimol/L: 11.779 
 
 Surface and Volume Properties
  Accessible surface: 506.049  Positive charged surface: 273.109  Negative charged surface: 232.94  Volume: 275.75
  Hydrophobic surface: 193.831  Hydrophilic surface: 312.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02313669
NCID-ZINC01679066