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IBS-ZINC04817164

 MMsINC code: MMs01898376
Type: Neutral
Formula: C24H19N3OS
SMILES:   s1cc(nc1/C(=C\Nc1cc2c(cc1)cccc2)/C#N)-c1ccc(OCC)cc1
InChI:   InChI=1/C24H19N3OS/c1-2-28-22-11-8-18(9-12-22)23-16-29-24(27-23)20(14-25)15-26-21-10-7-17-5-3-4-6-19(17)13-21/h3-13,15-16,26H,2H2,1H3/b20-15+

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Potential Energy
Epot(MMFF94)=114.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.502 g/mol  logS: -6.96087  SlogP: 6.33858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00156577  Sterimol/B1: 2.37531  Sterimol/B2: 2.37607  Sterimol/B3: 4.50845
  Sterimol/B4: 4.9563  Sterimol/L: 24.3715 
 
 Surface and Volume Properties
  Accessible surface: 704.137  Positive charged surface: 353.51  Negative charged surface: 339.556  Volume: 389.375
  Hydrophobic surface: 584.733  Hydrophilic surface: 119.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.