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KEYORGANICS-ZINC01395946

 MMsINC code: MMs02103065
Type: Neutral
Formula: C22H16N2OS
SMILES:   s1c(cnc1Nc1ccccc1)C(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H16N2OS/c25-21(18-13-11-17(12-14-18)16-7-3-1-4-8-16)20-15-23-22(26-20)24-19-9-5-2-6-10-19/h1-15H,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.449 g/mol  logS: -7.12868  SlogP: 5.7847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163924  Sterimol/B1: 2.98403  Sterimol/B2: 3.1193  Sterimol/B3: 3.15367
  Sterimol/B4: 6.94529  Sterimol/L: 20.4864 
 
 Surface and Volume Properties
  Accessible surface: 613.327  Positive charged surface: 317.596  Negative charged surface: 286.044  Volume: 339.375
  Hydrophobic surface: 544.397  Hydrophilic surface: 68.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.