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PUBCHEM-ZINC05380146

 MMsINC code: MMs03252395
Type: Neutral
Formula: C24H18N4S
SMILES:   s1cc(nc1/C(/n1nnc2c1cccc2)=C/c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C24H18N4S/c1-17-11-13-18(14-12-17)15-23(28-22-10-6-5-9-20(22)26-27-28)24-25-21(16-29-24)19-7-3-2-4-8-19/h2-16H,1H3/b23-15-

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Potential Energy
Epot(MMFF94)=141.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.502 g/mol  logS: -6.72839  SlogP: 5.72691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351061  Sterimol/B1: 2.98134  Sterimol/B2: 3.29392  Sterimol/B3: 4.31195
  Sterimol/B4: 9.80426  Sterimol/L: 17.3865 
 
 Surface and Volume Properties
  Accessible surface: 652.947  Positive charged surface: 319.684  Negative charged surface: 333.263  Volume: 378.5
  Hydrophobic surface: 598.663  Hydrophilic surface: 54.284
 
 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.