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PUBCHEM-ZINC05113743

 MMsINC code: MMs03201902
Type: Neutral
Formula: C12H22O8S2
SMILES:   SCCC(OCC(O)C(O)C(O)C(O)COC(=O)CCS)=O
InChI:   InChI=1/C12H22O8S2/c13-7(5-19-9(15)1-3-21)11(17)12(18)8(14)6-20-10(16)2-4-22/h7-8,11-14,17-18,21-22H,1-6H2/t7-,8+,11-,12+

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Potential Energy
Epot(MMFF94)=79.8578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.432 g/mol  logS: -1.33748  SlogP: -1.8438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0209742  Sterimol/B1: 2.54775  Sterimol/B2: 3.13119  Sterimol/B3: 3.56792
  Sterimol/B4: 3.97541  Sterimol/L: 23.5387 
 
 Surface and Volume Properties
  Accessible surface: 634.16  Positive charged surface: 407.185  Negative charged surface: 226.974  Volume: 308.625
  Hydrophobic surface: 320.305  Hydrophilic surface: 313.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.