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PUBCHEM-ZINC05113742

 MMsINC code: MMs03201901
Type: Neutral
Formula: C9H18O7S
SMILES:   SCCC(OCC(O)C(O)C(O)C(O)CO)=O
InChI:   InChI=1/C9H18O7S/c10-3-5(11)8(14)9(15)6(12)4-16-7(13)1-2-17/h5-6,8-12,14-15,17H,1-4H2/t5-,6+,8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=79.6442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.302 g/mol  logS: 0.14361  SlogP: -2.7146  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.035174  Sterimol/B1: 2.50171  Sterimol/B2: 3.21163  Sterimol/B3: 3.49996
  Sterimol/B4: 3.83454  Sterimol/L: 18.1961 
 
 Surface and Volume Properties
  Accessible surface: 498.261  Positive charged surface: 337.647  Negative charged surface: 160.614  Volume: 235.125
  Hydrophobic surface: 223.29  Hydrophilic surface: 274.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.