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ASINEX-ZINC00616759

 MMsINC code: MMs00141276
Type: Neutral
Formula: C13H15NO5S
SMILES:   S1(=O)(=O)N(CC(OC(C)(C)C)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C13H15NO5S/c1-13(2,3)19-11(15)8-14-12(16)9-6-4-5-7-10(9)20(14,17)18/h4-7H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.331 g/mol  logS: -3.21627  SlogP: 1.1728  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0883122  Sterimol/B1: 2.27264  Sterimol/B2: 3.54675  Sterimol/B3: 4.88152
  Sterimol/B4: 5.32605  Sterimol/L: 15.1549 
 
 Surface and Volume Properties
  Accessible surface: 503.457  Positive charged surface: 274.581  Negative charged surface: 228.876  Volume: 256
  Hydrophobic surface: 327.279  Hydrophilic surface: 176.178
 
 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.