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CHEMBLOCK-ZINC03169787

 MMsINC code: MMs00537491
Type: Neutral
Formula: C24H22N2O3S
SMILES:   S(C(C(OCC)=O)C)c1nc(cc(-c2ccc(OC)cc2)c1C#N)-c1ccccc1
InChI:   InChI=1/C24H22N2O3S/c1-4-29-24(27)16(2)30-23-21(15-25)20(17-10-12-19(28-3)13-11-17)14-22(26-23)18-8-6-5-7-9-18/h5-14,16H,4H2,1-3H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -7.74486  SlogP: 5.33958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339039  Sterimol/B1: 2.74503  Sterimol/B2: 3.6259  Sterimol/B3: 4.64717
  Sterimol/B4: 9.81088  Sterimol/L: 20.6702 
 
 Surface and Volume Properties
  Accessible surface: 720.843  Positive charged surface: 422.65  Negative charged surface: 288.107  Volume: 405.875
  Hydrophobic surface: 545.528  Hydrophilic surface: 175.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.