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ASINEX-ZINC04853893

 MMsINC code: MMs00383180
Type: Neutral
Formula: C25H21N3S
SMILES:   S\1c2nc3c(cc(cc3)C)cc2CN(Cc2ccccc2)/C/1=N/c1ccccc1
InChI:   InChI=1/C25H21N3S/c1-18-12-13-23-20(14-18)15-21-17-28(16-19-8-4-2-5-9-19)25(29-24(21)27-23)26-22-10-6-3-7-11-22/h2-15H,16-17H2,1H3/b26-25+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.53 g/mol  logS: -7.11576  SlogP: 6.87162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11962  Sterimol/B1: 2.8594  Sterimol/B2: 4.09968  Sterimol/B3: 5.65782
  Sterimol/B4: 8.1854  Sterimol/L: 17.6313 
 
 Surface and Volume Properties
  Accessible surface: 652.418  Positive charged surface: 358.139  Negative charged surface: 289.695  Volume: 388.125
  Hydrophobic surface: 570.817  Hydrophilic surface: 81.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.