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ASINEX-ZINC02981337

 MMsINC code: MMs00282651
Type: Neutral
Formula: C12H16N2O5S
SMILES:   S(=O)(=O)(NCC(OCC)=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C12H16N2O5S/c1-3-19-12(16)8-13-20(17,18)11-6-4-10(5-7-11)14-9(2)15/h4-7,13H,3,8H2,1-2H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.335 g/mol  logS: -2.16769  SlogP: 0.4864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.05575  Sterimol/B1: 2.34765  Sterimol/B2: 3.12587  Sterimol/B3: 3.75931
  Sterimol/B4: 7.6917  Sterimol/L: 17.6272 
 
 Surface and Volume Properties
  Accessible surface: 542.412  Positive charged surface: 324.96  Negative charged surface: 217.453  Volume: 259.5
  Hydrophobic surface: 337.337  Hydrophilic surface: 205.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.