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ASINEX-ZINC00786735

 MMsINC code: MMs00164038
Type: Neutral
Formula: C19H22N2O5S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCOCC1)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C19H22N2O5S/c1-25-17-7-9-18(10-8-17)27(23,24)21(16-5-3-2-4-6-16)15-19(22)20-11-13-26-14-12-20/h2-10H,11-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -3.53074  SlogP: 1.7493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124505  Sterimol/B1: 2.27438  Sterimol/B2: 3.72779  Sterimol/B3: 5.12364
  Sterimol/B4: 9.6083  Sterimol/L: 16.614 
 
 Surface and Volume Properties
  Accessible surface: 628.445  Positive charged surface: 429.396  Negative charged surface: 199.048  Volume: 356.875
  Hydrophobic surface: 541.612  Hydrophilic surface: 86.833
 
 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.