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BACHEM-ZINC04899846

 MMsINC code: MMs00485406
Type: Neutral
Formula: C3H7NO6S
SMILES:   S(OCC(N)C(O)=O)(O)(=O)=O
InChI:   InChI=1/C3H7NO6S/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)=4.02455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.156 g/mol  logS: 0.44715  SlogP: -2.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122658  Sterimol/B1: 2.92542  Sterimol/B2: 3.13054  Sterimol/B3: 3.17014
  Sterimol/B4: 4.05935  Sterimol/L: 10.1241 
 
 Surface and Volume Properties
  Accessible surface: 329.812  Positive charged surface: 169.389  Negative charged surface: 160.423  Volume: 126.5
  Hydrophobic surface: 42.6013  Hydrophilic surface: 287.2107
 
 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


MMs00485407
BACHEM-ZINC04899846