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ASINEX-ZINC01324769

 MMsINC code: MMs00234746
Type: Neutral
Formula: C19H22N2O5S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1ccc(cc1)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C19H22N2O5S/c1-25-16-8-6-15(7-9-16)21-19(22)14-4-10-18(11-5-14)27(23,24)20-13-17-3-2-12-26-17/h4-11,17,20H,2-3,12-13H2,1H3,(H,21,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -3.93825  SlogP: 2.4048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432211  Sterimol/B1: 3.43463  Sterimol/B2: 4.33584  Sterimol/B3: 4.61802
  Sterimol/B4: 6.36354  Sterimol/L: 20.5342 
 
 Surface and Volume Properties
  Accessible surface: 664.582  Positive charged surface: 428.758  Negative charged surface: 235.824  Volume: 355
  Hydrophobic surface: 524.385  Hydrophilic surface: 140.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.