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PUBCHEM-ZINC01530546

 MMsINC code: MMs02813362
Type: Neutral
Formula: C8H15NO2S
SMILES:   S(CC(N)C(O)=O)CC=C(C)C
InChI:   InChI=1/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=40.3109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.279 g/mol  logS: -1.42665  SlogP: 1.0977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930725  Sterimol/B1: 2.34894  Sterimol/B2: 2.67007  Sterimol/B3: 4.14928
  Sterimol/B4: 4.50782  Sterimol/L: 13.7423 
 
 Surface and Volume Properties
  Accessible surface: 418.146  Positive charged surface: 273.448  Negative charged surface: 144.699  Volume: 187.5
  Hydrophobic surface: 230.9  Hydrophilic surface: 187.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.