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PUBCHEM-ZINC06505172

 MMsINC code: MMs03774261
Type: Neutral
Formula: C3H5NO7S
SMILES:   S(OC(=O)C(N)C(O)=O)(O)(=O)=O
InChI:   InChI=1/C3H5NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1H,4H2,(H,5,6)(H,8,9,10)/t1-/m1/s1

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Potential Energy
Epot(MMFF94)=7.0785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.139 g/mol  logS: 0.18162  SlogP: -2.8214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128859  Sterimol/B1: 2.64287  Sterimol/B2: 3.18213  Sterimol/B3: 3.45362
  Sterimol/B4: 4.5207  Sterimol/L: 9.56682 
 
 Surface and Volume Properties
  Accessible surface: 333.574  Positive charged surface: 154.032  Negative charged surface: 179.542  Volume: 126.5
  Hydrophobic surface: 18.4415  Hydrophilic surface: 315.1325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03774262
PUBCHEM-ZINC06505172