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PUBCHEM-ZINC04858470

 MMsINC code: MMs03179196
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S\1c2nc3c(cc(OCC)cc3)cc2CN(CCO)/C/1=N/Cc1ccccc1
InChI:   InChI=1/C22H23N3O2S/c1-2-27-19-8-9-20-17(13-19)12-18-15-25(10-11-26)22(28-21(18)24-20)23-14-16-6-4-3-5-7-16/h3-9,12-13,26H,2,10-11,14-15H2,1H3/b23-22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -4.99303  SlogP: 4.6225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698238  Sterimol/B1: 2.59014  Sterimol/B2: 5.24576  Sterimol/B3: 5.36855
  Sterimol/B4: 7.47833  Sterimol/L: 19.0489 
 
 Surface and Volume Properties
  Accessible surface: 671.679  Positive charged surface: 424.691  Negative charged surface: 241.695  Volume: 380.875
  Hydrophobic surface: 514.485  Hydrophilic surface: 157.194
 
 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.