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PUBCHEM-ZINC05830242

 MMsINC code: MMs03405096
Type: Neutral
Formula: C7H17NO3S2
SMILES:   SC(CNC(CO)(CO)CO)CS
InChI:   InChI=1/C7H17NO3S2/c9-3-7(4-10,5-11)8-1-6(13)2-12/h6,8-13H,1-5H2/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=68.7874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.349 g/mol  logS: -0.72678  SlogP: -1.4801  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142105  Sterimol/B1: 3.09556  Sterimol/B2: 3.77461  Sterimol/B3: 4.46855
  Sterimol/B4: 4.54666  Sterimol/L: 13.1911 
 
 Surface and Volume Properties
  Accessible surface: 426.155  Positive charged surface: 303.964  Negative charged surface: 122.191  Volume: 206.375
  Hydrophobic surface: 201.613  Hydrophilic surface: 224.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03405097
PUBCHEM-ZINC05830242