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ASINEX-ZINC00872038

 MMsINC code: MMs00202222
Type: Neutral
Formula: C16H22N2O5S
SMILES:   s1c(C(=O)N2CCOCC2)c(C)c(C(OC)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C16H22N2O5S/c1-9(2)13(19)17-14-11(16(21)22-4)10(3)12(24-14)15(20)18-5-7-23-8-6-18/h9H,5-8H2,1-4H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.427 g/mol  logS: -2.98962  SlogP: 1.91002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692433  Sterimol/B1: 3.30506  Sterimol/B2: 3.41257  Sterimol/B3: 3.55777
  Sterimol/B4: 8.69329  Sterimol/L: 15.2796 
 
 Surface and Volume Properties
  Accessible surface: 602.957  Positive charged surface: 437.009  Negative charged surface: 165.948  Volume: 322.75
  Hydrophobic surface: 465.896  Hydrophilic surface: 137.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.