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PUBCHEM-ZINC05887673

 MMsINC code: MMs03429880
Type: Neutral
Formula: C7H15NO2S
SMILES:   SC(C(N)C(OCC)=O)(C)C
InChI:   InChI=1/C7H15NO2S/c1-4-10-6(9)5(8)7(2,3)11/h5,11H,4,8H2,1-3H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=48.6753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.268 g/mol  logS: -1.66016  SlogP: 0.5852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127049  Sterimol/B1: 2.94177  Sterimol/B2: 3.46158  Sterimol/B3: 4.31401
  Sterimol/B4: 4.37249  Sterimol/L: 11.3392 
 
 Surface and Volume Properties
  Accessible surface: 372.368  Positive charged surface: 246.919  Negative charged surface: 125.449  Volume: 175.25
  Hydrophobic surface: 207.505  Hydrophilic surface: 164.863
 
 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.