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PUBCHEM-ZINC05767797

 MMsINC code: MMs03380406
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8673 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: 0.0723063  Sterimol/B1: 2.53747  Sterimol/B2: 3.01186  Sterimol/B3: 3.22832
  Sterimol/B4: 5.00637  Sterimol/L: 11.5858 
 
 Surface and Volume Properties
  Accessible surface: 347.194  Positive charged surface: 234.158  Negative charged surface: 113.037  Volume: 142.875
  Hydrophobic surface: 243.322  Hydrophilic surface: 103.872
 
 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.