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ASINEX-ZINC04875797

 MMsINC code: MMs00392363
Type: Neutral
Formula: C22H27N3O3S
SMILES:   s1cccc1C(=O)NCC(=O)N(CC(=O)NC1CCCCC1)c1ccccc1C
InChI:   InChI=1/C22H27N3O3S/c1-16-8-5-6-11-18(16)25(15-20(26)24-17-9-3-2-4-10-17)21(27)14-23-22(28)19-12-7-13-29-19/h5-8,11-13,17H,2-4,9-10,14-15H2,1H3,(H,23,28)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -5.0323  SlogP: 3.26842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848917  Sterimol/B1: 2.02622  Sterimol/B2: 3.59129  Sterimol/B3: 6.75393
  Sterimol/B4: 10.3506  Sterimol/L: 18.6303 
 
 Surface and Volume Properties
  Accessible surface: 713.202  Positive charged surface: 435.132  Negative charged surface: 278.07  Volume: 399.625
  Hydrophobic surface: 610.928  Hydrophilic surface: 102.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.