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MAYBRIDGE-ZINC01033985

 MMsINC code: MMs02150536
Type: Neutral
Formula: C22H16N2OS
SMILES:   s1c(C(=O)c2ccccc2)c(nc1Nc1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H16N2OS/c25-20(17-12-6-2-7-13-17)21-19(16-10-4-1-5-11-16)24-22(26-21)23-18-14-8-3-9-15-18/h1-15H,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.449 g/mol  logS: -7.09748  SlogP: 5.7847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126563  Sterimol/B1: 2.12056  Sterimol/B2: 4.23698  Sterimol/B3: 4.24813
  Sterimol/B4: 8.84445  Sterimol/L: 15.4044 
 
 Surface and Volume Properties
  Accessible surface: 614.098  Positive charged surface: 327.955  Negative charged surface: 286.142  Volume: 342.5
  Hydrophobic surface: 546.398  Hydrophilic surface: 67.7
 
 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.