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BACHEM-ZINC03995568

 MMsINC code: MMs00484624
Type: Neutral
Formula: C3H7NO5S2
SMILES:   S(S(O)(=O)=O)CC(N)C(O)=O
InChI:   InChI=1/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=0.603352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.223 g/mol  logS: -0.40209  SlogP: -1.6314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226742  Sterimol/B1: 2.15857  Sterimol/B2: 3.24947  Sterimol/B3: 4.0925
  Sterimol/B4: 4.21578  Sterimol/L: 10.6676 
 
 Surface and Volume Properties
  Accessible surface: 336.239  Positive charged surface: 159.681  Negative charged surface: 176.558  Volume: 138.25
  Hydrophobic surface: 37.2137  Hydrophilic surface: 299.0253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs00484625
BACHEM-ZINC03995568