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PUBCHEM-ZINC05387644

 MMsINC code: MMs03255388
Type: Neutral
Formula: C24H18N4OS
SMILES:   S(CC1=Nc2c(cccc2)C(=O)N1c1ccccc1)c1nccn1-c1ccccc1
InChI:   InChI=1/C24H18N4OS/c29-23-20-13-7-8-14-21(20)26-22(28(23)19-11-5-2-6-12-19)17-30-24-25-15-16-27(24)18-9-3-1-4-10-18/h1-16H,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.501 g/mol  logS: -7.64889  SlogP: 5.355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554221  Sterimol/B1: 3.58529  Sterimol/B2: 3.663  Sterimol/B3: 5.27454
  Sterimol/B4: 8.86762  Sterimol/L: 15.5146 
 
 Surface and Volume Properties
  Accessible surface: 692.579  Positive charged surface: 399.615  Negative charged surface: 292.964  Volume: 390.25
  Hydrophobic surface: 598.911  Hydrophilic surface: 93.668
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.