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ASINEX-ZINC00840774

MMsINC code: MMs00187876

Type: Neutral
Formula: C19H22N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(OC)=O)c1c(cccc1C)C)C
InChI:   InChI=1/C19H22N2O5S/c1-13-8-7-9-14(2)18(13)21(27(4,24)25)12-17(22)20-16-11-6-5-10-15(16)19(23)26-3/h5-11H,12H2,1-4H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=124.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -3.99754  SlogP: 2.49474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139486  Sterimol/B1: 3.09546  Sterimol/B2: 3.73966  Sterimol/B3: 5.89883
  Sterimol/B4: 6.92073  Sterimol/L: 15.1829 
 
 Surface and Volume Properties
  Accessible surface: 625.38  Positive charged surface: 382.971  Negative charged surface: 242.409  Volume: 352.375
  Hydrophobic surface: 526.322  Hydrophilic surface: 99.058
 
 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.