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PUBCHEM-ZINC05767790

 MMsINC code: MMs03380400
Type: Neutral
Formula: C6H9NO2S
SMILES:   S1CC(N=C1C)C(OC)=O
InChI:   InChI=1/C6H9NO2S/c1-4-7-5(3-10-4)6(8)9-2/h5H,3H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.209 g/mol  logS: -1.62887  SlogP: 0.6932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072109  Sterimol/B1: 2.23695  Sterimol/B2: 3.00008  Sterimol/B3: 3.22861
  Sterimol/B4: 5.00896  Sterimol/L: 11.7494 
 
 Surface and Volume Properties
  Accessible surface: 347.214  Positive charged surface: 233.836  Negative charged surface: 113.378  Volume: 144.125
  Hydrophobic surface: 242.776  Hydrophilic surface: 104.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.