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PUBCHEM-ZINC02948969

 MMsINC code: MMs02964951
Type: Neutral
Formula: C24H22N4OS
SMILES:   S=C1N=C(NCc2ccc(cc2)C(=O)NCCc2ccccc2)c2c(N1)cccc2
InChI:   InChI=1/C24H22N4OS/c29-23(25-15-14-17-6-2-1-3-7-17)19-12-10-18(11-13-19)16-26-22-20-8-4-5-9-21(20)27-24(30)28-22/h1-13H,14-16H2,(H,25,29)(H2,26,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.533 g/mol  logS: -7.01103  SlogP: 4.17227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258582  Sterimol/B1: 3.43854  Sterimol/B2: 4.37388  Sterimol/B3: 4.4847
  Sterimol/B4: 6.50167  Sterimol/L: 22.7629 
 
 Surface and Volume Properties
  Accessible surface: 743.556  Positive charged surface: 406.032  Negative charged surface: 337.524  Volume: 401.625
  Hydrophobic surface: 566.309  Hydrophilic surface: 177.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.