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PUBCHEM-ZINC04421308

 MMsINC code: MMs03120686
Type: Neutral
Formula: C22H29N3O3S
SMILES:   s1cccc1CC(=O)Nc1cc(C(=O)NCCCOCC)c(N2CCCC2)cc1
InChI:   InChI=1/C22H29N3O3S/c1-2-28-13-6-10-23-22(27)19-15-17(8-9-20(19)25-11-3-4-12-25)24-21(26)16-18-7-5-14-29-18/h5,7-9,14-15H,2-4,6,10-13,16H2,1H3,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -4.52055  SlogP: 3.68587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038604  Sterimol/B1: 2.90984  Sterimol/B2: 3.38125  Sterimol/B3: 3.91121
  Sterimol/B4: 11.245  Sterimol/L: 21.4269 
 
 Surface and Volume Properties
  Accessible surface: 763.685  Positive charged surface: 543.006  Negative charged surface: 220.679  Volume: 405.25
  Hydrophobic surface: 648.654  Hydrophilic surface: 115.031
 
 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.