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ASINEX-ZINC00886474

MMsINC code: MMs00208122

Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(cc1C)C)c1ccccc1
InChI:   InChI=1/C22H23N3O3S/c1-17-10-11-21(18(2)13-17)25(29(27,28)20-8-4-3-5-9-20)16-22(26)24-15-19-7-6-12-23-14-19/h3-14H,15-16H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.2801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -4.43902  SlogP: 3.47654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885842  Sterimol/B1: 2.08118  Sterimol/B2: 3.48096  Sterimol/B3: 4.71431
  Sterimol/B4: 11.5871  Sterimol/L: 17.2352 
 
 Surface and Volume Properties
  Accessible surface: 668.574  Positive charged surface: 408.679  Negative charged surface: 259.895  Volume: 386
  Hydrophobic surface: 565.995  Hydrophilic surface: 102.579
 
 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.