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PUBCHEM-ZINC04097508

 MMsINC code: MMs03090457
Type: Neutral
Formula: C6H11NO3S
SMILES:   S(=O)(\C=C\C)CC(N)C(O)=O
InChI:   InChI=1/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=35.1456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.224 g/mol  logS: 0.18168  SlogP: -0.3194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698996  Sterimol/B1: 2.67177  Sterimol/B2: 2.92744  Sterimol/B3: 3.81141
  Sterimol/B4: 4.13386  Sterimol/L: 12.4686 
 
 Surface and Volume Properties
  Accessible surface: 372.953  Positive charged surface: 230.682  Negative charged surface: 142.27  Volume: 158.25
  Hydrophobic surface: 171.533  Hydrophilic surface: 201.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.