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PUBCHEM-ZINC01887417

 MMsINC code: MMs02828745
Type: Neutral
Formula: C5H7NO4S2
SMILES:   SC(=S)N(CC(O)=O)CC(O)=O
InChI:   InChI=1/C5H7NO4S2/c7-3(8)1-6(5(11)12)2-4(9)10/h1-2H2,(H,7,8)(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=45.9849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.246 g/mol  logS: -2.16512  SlogP: -0.3277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156519  Sterimol/B1: 2.51319  Sterimol/B2: 2.88415  Sterimol/B3: 3.84786
  Sterimol/B4: 5.27408  Sterimol/L: 10.6749 
 
 Surface and Volume Properties
  Accessible surface: 360.495  Positive charged surface: 155.515  Negative charged surface: 204.98  Volume: 162.125
  Hydrophobic surface: 56.8483  Hydrophilic surface: 303.6467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02828746
PUBCHEM-ZINC01887417