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PUBCHEM-ZINC02811395

 MMsINC code: MMs02931565
Type: Neutral
Formula: C22H16N2OS
SMILES:   s1c2c(nc1-c1cc(NC(=O)\C=C\c3ccccc3)ccc1)cccc2
InChI:   InChI=1/C22H16N2OS/c25-21(14-13-16-7-2-1-3-8-16)23-18-10-6-9-17(15-18)22-24-19-11-4-5-12-20(19)26-22/h1-15H,(H,23,25)/b14-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.449 g/mol  logS: -7.23146  SlogP: 5.6152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00980533  Sterimol/B1: 2.56233  Sterimol/B2: 3.03501  Sterimol/B3: 3.99654
  Sterimol/B4: 7.84398  Sterimol/L: 20.2731 
 
 Surface and Volume Properties
  Accessible surface: 639  Positive charged surface: 328.353  Negative charged surface: 310.646  Volume: 343.25
  Hydrophobic surface: 568.098  Hydrophilic surface: 70.902
 
 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.