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CHEMBLOCK-ZINC03131564

 MMsINC code: MMs00537007
Type: Neutral
Formula: C11H15NO4S
SMILES:   S(=O)(=O)(NC(OCCCC)=O)c1ccccc1
InChI:   InChI=1/C11H15NO4S/c1-2-3-9-16-11(13)12-17(14,15)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-28.2181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -2.93108  SlogP: 1.9016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746683  Sterimol/B1: 3.14393  Sterimol/B2: 3.77647  Sterimol/B3: 4.25157
  Sterimol/B4: 5.43605  Sterimol/L: 14.6505 
 
 Surface and Volume Properties
  Accessible surface: 487.332  Positive charged surface: 294.052  Negative charged surface: 193.28  Volume: 229
  Hydrophobic surface: 345.095  Hydrophilic surface: 142.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.