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PUBCHEM-ZINC05496747

 MMsINC code: MMs03286556
Type: Neutral
Formula: C6H9NO2S
SMILES:   SCC(N)C(OCC#C)=O
InChI:   InChI=1/C6H9NO2S/c1-2-3-9-6(8)5(7)4-10/h1,5,10H,3-4,7H2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=32.5037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.209 g/mol  logS: -1.59718  SlogP: -0.580092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0775693  Sterimol/B1: 2.66383  Sterimol/B2: 2.77317  Sterimol/B3: 3.33523
  Sterimol/B4: 4.4681  Sterimol/L: 12.2865 
 
 Surface and Volume Properties
  Accessible surface: 370.544  Positive charged surface: 196.6  Negative charged surface: 173.945  Volume: 150.5
  Hydrophobic surface: 202.03  Hydrophilic surface: 168.514
 
 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.