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PUBCHEM-ZINC04858486

 MMsINC code: MMs03179206
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S\1c2nc3c(cc(OCC)cc3)cc2CN(CCCO)/C/1=N/c1ccccc1
InChI:   InChI=1/C22H23N3O2S/c1-2-27-19-9-10-20-16(14-19)13-17-15-25(11-6-12-26)22(28-21(17)24-20)23-18-7-4-3-5-8-18/h3-5,7-10,13-14,26H,2,6,11-12,15H2,1H3/b23-22+

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Potential Energy
Epot(MMFF94)=73.4956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -5.25076  SlogP: 4.8777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701536  Sterimol/B1: 2.52541  Sterimol/B2: 4.58608  Sterimol/B3: 5.94773
  Sterimol/B4: 6.90819  Sterimol/L: 20.0335 
 
 Surface and Volume Properties
  Accessible surface: 670.29  Positive charged surface: 418.733  Negative charged surface: 247.418  Volume: 377.875
  Hydrophobic surface: 502.674  Hydrophilic surface: 167.616
 
 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.