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NCID-ZINC01572177

 MMsINC code: MMs02232016
Type: Neutral
Formula: C6H10O8S2
SMILES:   S(=O)(=O)(CC(O)=O)CCS(=O)(=O)CC(O)=O
InChI:   InChI=1/C6H10O8S2/c7-5(8)3-15(11,12)1-2-16(13,14)4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

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Potential Energy
Epot(MMFF94)=-25.4033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.27 g/mol  logS: 0.19544  SlogP: -2.0148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351697  Sterimol/B1: 2.7495  Sterimol/B2: 3.03557  Sterimol/B3: 3.03589
  Sterimol/B4: 3.60729  Sterimol/L: 16.0903 
 
 Surface and Volume Properties
  Accessible surface: 441.405  Positive charged surface: 223.946  Negative charged surface: 217.459  Volume: 194.625
  Hydrophobic surface: 132.792  Hydrophilic surface: 308.613
 
 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


MMs02232017
NCID-ZINC01572177