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CHEMBLOCK-ZINC03154439

 MMsINC code: MMs00537238
Type: Neutral
Formula: C24H19N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChI:   InChI=1/C24H19N3O2S/c28-22(27-24-25-15-16-30-24)19-11-13-20(14-12-19)26-23(29)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-16,21H,(H,26,29)(H,25,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.501 g/mol  logS: -6.50016  SlogP: 5.166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796303  Sterimol/B1: 2.43954  Sterimol/B2: 3.87173  Sterimol/B3: 4.89429
  Sterimol/B4: 9.06315  Sterimol/L: 19.0306 
 
 Surface and Volume Properties
  Accessible surface: 688.833  Positive charged surface: 373.043  Negative charged surface: 315.79  Volume: 385
  Hydrophobic surface: 594.081  Hydrophilic surface: 94.752
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.