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NCID-ZINC04096920

 MMsINC code: MMs02382576
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-/m1/s1

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Potential Energy
Epot(MMFF94)=6.94319 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: 0.146548  Sterimol/B1: 2.24672  Sterimol/B2: 3.35483  Sterimol/B3: 4.12981
  Sterimol/B4: 4.13292  Sterimol/L: 10.4162 
 
 Surface and Volume Properties
  Accessible surface: 333.13  Positive charged surface: 155.627  Negative charged surface: 177.503  Volume: 139
  Hydrophobic surface: 37.649  Hydrophilic surface: 295.481
 
 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


MMs02382577
NCID-ZINC04096920