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PUBCHEM-ZINC05178925

 MMsINC code: MMs03221108
Type: Neutral
Formula: C3H7NO5S2
SMILES:   SCC(N)C(OS(O)(=O)=O)=O
InChI:   InChI=1/C3H7NO5S2/c4-2(1-10)3(5)9-11(6,7)8/h2,10H,1,4H2,(H,6,7,8)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=4.24182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.223 g/mol  logS: -0.811  SlogP: -1.9762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0833528  Sterimol/B1: 2.83519  Sterimol/B2: 3.09821  Sterimol/B3: 3.22735
  Sterimol/B4: 4.42924  Sterimol/L: 11.429 
 
 Surface and Volume Properties
  Accessible surface: 345.299  Positive charged surface: 165.867  Negative charged surface: 179.432  Volume: 138.5
  Hydrophobic surface: 83.5079  Hydrophilic surface: 261.7911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03221109
PUBCHEM-ZINC05178925