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PUBCHEM-ZINC05051288

 MMsINC code: MMs03194198
Type: Neutral
Formula: C24H18N4S
SMILES:   S=C(Nc1cc2nc3c4c(c5c(c3nc2cc1)cccc5)cccc4)NCC=C
InChI:   InChI=1/C24H18N4S/c1-2-13-25-24(29)26-15-11-12-20-21(14-15)28-23-19-10-6-4-8-17(19)16-7-3-5-9-18(16)22(23)27-20/h2-12,14H,1,13H2,(H2,25,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.502 g/mol  logS: -8.0115  SlogP: 5.5618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141167  Sterimol/B1: 2.56793  Sterimol/B2: 3.49839  Sterimol/B3: 5.50571
  Sterimol/B4: 6.32461  Sterimol/L: 20.5577 
 
 Surface and Volume Properties
  Accessible surface: 658.792  Positive charged surface: 354.011  Negative charged surface: 285.737  Volume: 375.375
  Hydrophobic surface: 468.952  Hydrophilic surface: 189.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.