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PUBCHEM-ZINC00665958

 MMsINC code: MMs02723396
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)CCC(=O)NCc1ccncc1
InChI:   InChI=1/C22H23N3O3S/c26-22(24-16-20-12-14-23-15-13-20)11-8-18-6-9-21(10-7-18)29(27,28)25-17-19-4-2-1-3-5-19/h1-7,9-10,12-15,25H,8,11,16-17H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -3.59004  SlogP: 3.34187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364338  Sterimol/B1: 3.24456  Sterimol/B2: 3.50963  Sterimol/B3: 4.48016
  Sterimol/B4: 6.00613  Sterimol/L: 23.1903 
 
 Surface and Volume Properties
  Accessible surface: 730.939  Positive charged surface: 442.738  Negative charged surface: 288.201  Volume: 388.625
  Hydrophobic surface: 578.937  Hydrophilic surface: 152.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.