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IBS-ZINC04795831

 MMsINC code: MMs01894276
Type: Neutral
Formula: C7H12O6S2
SMILES:   S(=O)(=O)(CC(OC)=O)C1CCS(=O)(=O)C1
InChI:   InChI=1/C7H12O6S2/c1-13-7(8)5-15(11,12)6-2-3-14(9,10)4-6/h6H,2-5H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=5.98346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.299 g/mol  logS: -0.57166  SlogP: -1.2387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0664545  Sterimol/B1: 3.07351  Sterimol/B2: 3.44167  Sterimol/B3: 3.75891
  Sterimol/B4: 4.24096  Sterimol/L: 13.5184 
 
 Surface and Volume Properties
  Accessible surface: 419.139  Positive charged surface: 243.6  Negative charged surface: 175.539  Volume: 193.5
  Hydrophobic surface: 249.63  Hydrophilic surface: 169.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.