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ASINEX-ZINC00044397

 MMsINC code: MMs00063601
Type: Neutral
Formula: C18H18N2O3S
SMILES:   s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)N1CCOCC1
InChI:   InChI=1/C18H18N2O3S/c21-17(14-5-2-1-3-6-14)19-16(13-15-7-4-12-24-15)18(22)20-8-10-23-11-9-20/h1-7,12-13H,8-11H2,(H,19,21)/b16-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -4.03501  SlogP: 2.3778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863158  Sterimol/B1: 3.86612  Sterimol/B2: 4.37226  Sterimol/B3: 4.42457
  Sterimol/B4: 7.01725  Sterimol/L: 16.0021 
 
 Surface and Volume Properties
  Accessible surface: 557.464  Positive charged surface: 338.843  Negative charged surface: 218.621  Volume: 315.125
  Hydrophobic surface: 503.266  Hydrophilic surface: 54.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.