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PUBCHEM-ZINC04097495

 MMsINC code: MMs03090450
Type: Neutral
Formula: C6H11NO3S
SMILES:   S(=O)(CC(N)C(O)=O)CC=C
InChI:   InChI=1/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=35.4291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.224 g/mol  logS: -0.03462  SlogP: -0.667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955111  Sterimol/B1: 2.51099  Sterimol/B2: 3.50995  Sterimol/B3: 3.55061
  Sterimol/B4: 4.16855  Sterimol/L: 12.6096 
 
 Surface and Volume Properties
  Accessible surface: 370.581  Positive charged surface: 228.063  Negative charged surface: 142.517  Volume: 158.75
  Hydrophobic surface: 145.457  Hydrophilic surface: 225.124
 
 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.