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CHEMBRIDGE-ZINC01819513

MMsINC code: MMs00698733

Type: Neutral
Formula: C18H16N2OS
SMILES:   S(CC=C)C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1)C
InChI:   InChI=1/C18H16N2OS/c1-3-11-22-18-19-16-10-5-4-9-15(16)17(21)20(18)14-8-6-7-13(2)12-14/h3-10,12H,1,11H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -5.92731  SlogP: 4.56212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135442  Sterimol/B1: 2.28699  Sterimol/B2: 4.06358  Sterimol/B3: 6.0611
  Sterimol/B4: 8.96579  Sterimol/L: 14.4125 
 
 Surface and Volume Properties
  Accessible surface: 560.713  Positive charged surface: 321.162  Negative charged surface: 239.55  Volume: 300.75
  Hydrophobic surface: 447.068  Hydrophilic surface: 113.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.