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ASINEX-ZINC00256369

 MMsINC code: MMs00100777
Type: Neutral
Formula: C13H17NO5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C13H17NO5S/c1-2-19-13(15)11-3-5-12(6-4-11)20(16,17)14-7-9-18-10-8-14/h3-6H,2,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.347 g/mol  logS: -2.29886  SlogP: 0.8842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054876  Sterimol/B1: 2.79602  Sterimol/B2: 2.93806  Sterimol/B3: 4.5884
  Sterimol/B4: 5.57702  Sterimol/L: 16.1979 
 
 Surface and Volume Properties
  Accessible surface: 516.549  Positive charged surface: 345.442  Negative charged surface: 171.107  Volume: 264.625
  Hydrophobic surface: 389.388  Hydrophilic surface: 127.161
 
 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.