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ASINEX-ZINC00471103

 MMsINC code: MMs00136542
Type: Neutral
Formula: C14H20N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCOCC1)C)c1ccc(OC)cc1
InChI:   InChI=1/C14H20N2O5S/c1-15(11-14(17)16-7-9-21-10-8-16)22(18,19)13-5-3-12(20-2)4-6-13/h3-6H,7-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.389 g/mol  logS: -1.70688  SlogP: 0.1745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588069  Sterimol/B1: 2.29288  Sterimol/B2: 2.70113  Sterimol/B3: 4.7907
  Sterimol/B4: 7.23999  Sterimol/L: 17.1175 
 
 Surface and Volume Properties
  Accessible surface: 556.002  Positive charged surface: 410.408  Negative charged surface: 145.594  Volume: 293.625
  Hydrophobic surface: 457.668  Hydrophilic surface: 98.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.