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PUBCHEM-ZINC01846265

 MMsINC code: MMs02824080
Type: Neutral
Formula: C12H16O6S
SMILES:   s1c(C(OCCC)=O)c(O)c(O)c1C(OCCC)=O
InChI:   InChI=1/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h13-14H,3-6H2,1-2H3

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Potential Energy
Epot(MMFF94)=41.7588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.32 g/mol  logS: -2.44199  SlogP: 2.2929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151465  Sterimol/B1: 2.38691  Sterimol/B2: 2.48086  Sterimol/B3: 2.55023
  Sterimol/B4: 7.5947  Sterimol/L: 16.7713 
 
 Surface and Volume Properties
  Accessible surface: 547.722  Positive charged surface: 361.599  Negative charged surface: 186.123  Volume: 253.875
  Hydrophobic surface: 346.296  Hydrophilic surface: 201.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.