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BACHEM-ZINC01593778

 MMsINC code: MMs00482398
Type: Neutral
Formula: C7H15NO2S
SMILES:   S(CCC(N)C(OCC)=O)C
InChI:   InChI=1/C7H15NO2S/c1-3-10-7(9)6(8)4-5-11-2/h6H,3-5,8H2,1-2H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=27.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.268 g/mol  logS: -1.21093  SlogP: 0.6299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518163  Sterimol/B1: 2.38555  Sterimol/B2: 2.67837  Sterimol/B3: 3.30817
  Sterimol/B4: 5.68881  Sterimol/L: 13.961 
 
 Surface and Volume Properties
  Accessible surface: 413.329  Positive charged surface: 283.413  Negative charged surface: 129.915  Volume: 180.25
  Hydrophobic surface: 264.481  Hydrophilic surface: 148.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.