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PUBCHEM-ZINC05502120

 MMsINC code: MMs03289313
Type: Neutral
Formula: C3H8N2O5S
SMILES:   S(=O)(=O)(NO)CC(N)C(O)=O
InChI:   InChI=1/C3H8N2O5S/c4-2(3(6)7)1-11(9,10)5-8/h2,5,8H,1,4H2,(H,6,7)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=33.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.172 g/mol  logS: 0.72178  SlogP: -2.2931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118601  Sterimol/B1: 2.61974  Sterimol/B2: 3.11882  Sterimol/B3: 3.83503
  Sterimol/B4: 4.04746  Sterimol/L: 10.023 
 
 Surface and Volume Properties
  Accessible surface: 332.695  Positive charged surface: 182.136  Negative charged surface: 150.559  Volume: 132.625
  Hydrophobic surface: 44.8715  Hydrophilic surface: 287.8235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03289314
PUBCHEM-ZINC05502120