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NCID-ZINC01572182

 MMsINC code: MMs02232023
Type: Neutral
Formula: C9H16O8S2
SMILES:   S(=O)(=O)(CCCS(=O)(=O)CC(OC)=O)CC(OC)=O
InChI:   InChI=1/C9H16O8S2/c1-16-8(10)6-18(12,13)4-3-5-19(14,15)7-9(11)17-2/h3-7H2,1-2H3

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Potential Energy
Epot(MMFF94)=1.74956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.351 g/mol  logS: -0.83099  SlogP: -1.4479  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0196845  Sterimol/B1: 2.83447  Sterimol/B2: 3.03501  Sterimol/B3: 3.03592
  Sterimol/B4: 3.03631  Sterimol/L: 20.2008 
 
 Surface and Volume Properties
  Accessible surface: 540.629  Positive charged surface: 359.995  Negative charged surface: 180.634  Volume: 250.25
  Hydrophobic surface: 344.477  Hydrophilic surface: 196.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.