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ASINEX-ZINC00297517

 MMsINC code: MMs00112588
Type: Neutral
Formula: C11H11NO5S
SMILES:   S1(=O)(=O)N(CC(OCC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C11H11NO5S/c1-2-17-10(13)7-12-11(14)8-5-3-4-6-9(8)18(12,15)16/h3-6H,2,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.277 g/mol  logS: -2.56185  SlogP: 0.3942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0628256  Sterimol/B1: 2.71872  Sterimol/B2: 3.82182  Sterimol/B3: 3.96936
  Sterimol/B4: 4.53736  Sterimol/L: 15.168 
 
 Surface and Volume Properties
  Accessible surface: 460.565  Positive charged surface: 252.685  Negative charged surface: 207.88  Volume: 222.625
  Hydrophobic surface: 297.957  Hydrophilic surface: 162.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.