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PUBCHEM-ZINC04858478

 MMsINC code: MMs03179202
Type: Neutral
Formula: C22H23N3O2S
SMILES:   S\1c2nc3c(cc(OCC)cc3)cc2CN(CCO)/C/1=N/c1cc(ccc1)C
InChI:   InChI=1/C22H23N3O2S/c1-3-27-19-7-8-20-16(13-19)12-17-14-25(9-10-26)22(28-21(17)24-20)23-18-6-4-5-15(2)11-18/h4-8,11-13,26H,3,9-10,14H2,1-2H3/b23-22+

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Potential Energy
Epot(MMFF94)=86.3886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -5.52291  SlogP: 4.79602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532634  Sterimol/B1: 3.41634  Sterimol/B2: 3.82406  Sterimol/B3: 4.69989
  Sterimol/B4: 6.53682  Sterimol/L: 21.1426 
 
 Surface and Volume Properties
  Accessible surface: 671.458  Positive charged surface: 425.591  Negative charged surface: 240.291  Volume: 379.125
  Hydrophobic surface: 515.169  Hydrophilic surface: 156.289
 
 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.