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ASINEX-ZINC00179315

 MMsINC code: MMs00085828
Type: Neutral
Formula: C17H18N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)N1CCOCC1)c1ccccc1
InChI:   InChI=1/C17H18N2O4S/c20-17(19-10-12-23-13-11-19)14-6-8-15(9-7-14)18-24(21,22)16-4-2-1-3-5-16/h1-9,18H,10-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.407 g/mol  logS: -3.37834  SlogP: 1.9598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121146  Sterimol/B1: 2.55639  Sterimol/B2: 3.23487  Sterimol/B3: 4.25251
  Sterimol/B4: 7.31434  Sterimol/L: 14.489 
 
 Surface and Volume Properties
  Accessible surface: 546.306  Positive charged surface: 341.51  Negative charged surface: 204.796  Volume: 309.25
  Hydrophobic surface: 420.002  Hydrophilic surface: 126.304
 
 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.