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ANALYTICONDISCOVERY-ZINC05433851

 MMsINC code: MMs00037717
Type: Neutral
Formula: C22H22N4O4S
SMILES:   s1cccc1-c1nc(ncc1)NC1C2OCC(NC(=O)c3ccc(OC)cc3)C2OC1
InChI:   InChI=1/C22H22N4O4S/c1-28-14-6-4-13(5-7-14)21(27)24-16-11-29-20-17(12-30-19(16)20)26-22-23-9-8-15(25-22)18-3-2-10-31-18/h2-10,16-17,19-20H,11-12H2,1H3,(H,24,27)(H,23,25,26)/t16-,17-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.508 g/mol  logS: -5.27748  SlogP: 2.5904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190113  Sterimol/B1: 2.75278  Sterimol/B2: 3.44122  Sterimol/B3: 3.89116
  Sterimol/B4: 7.93689  Sterimol/L: 22.5125 
 
 Surface and Volume Properties
  Accessible surface: 730.424  Positive charged surface: 480.979  Negative charged surface: 249.445  Volume: 398.5
  Hydrophobic surface: 609.803  Hydrophilic surface: 120.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.