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PUBCHEM-ZINC03363557

 MMsINC code: MMs03012443
Type: Neutral
Formula: C22H19N3OS
SMILES:   S\1c2c(N(C)/C/1=N\N=C\c1ccc(OCc3ccccc3)cc1)cccc2
InChI:   InChI=1/C22H19N3OS/c1-25-20-9-5-6-10-21(20)27-22(25)24-23-15-17-11-13-19(14-12-17)26-16-18-7-3-2-4-8-18/h2-15H,16H2,1H3/b23-15+,24-22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.48 g/mol  logS: -6.03166  SlogP: 5.464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201563  Sterimol/B1: 3.61139  Sterimol/B2: 3.62507  Sterimol/B3: 4.57375
  Sterimol/B4: 6.26942  Sterimol/L: 21.5012 
 
 Surface and Volume Properties
  Accessible surface: 663.633  Positive charged surface: 373.302  Negative charged surface: 290.33  Volume: 362.875
  Hydrophobic surface: 558.28  Hydrophilic surface: 105.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.