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CHEMBLOCK-ZINC00080381

 MMsINC code: MMs00494621
Type: Neutral
Formula: C8H11NO2S
SMILES:   s1cc(nc1CC(OCC)=O)C
InChI:   InChI=1/C8H11NO2S/c1-3-11-8(10)4-7-9-6(2)5-12-7/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -1.17013  SlogP: 1.55709  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0605274  Sterimol/B1: 3.10846  Sterimol/B2: 3.22458  Sterimol/B3: 3.32544
  Sterimol/B4: 4.41848  Sterimol/L: 13.3547 
 
 Surface and Volume Properties
  Accessible surface: 405.273  Positive charged surface: 253.941  Negative charged surface: 151.332  Volume: 174.125
  Hydrophobic surface: 333.83  Hydrophilic surface: 71.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.