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PUBCHEM-ZINC00484085

 MMsINC code: MMs02691287
Type: Neutral
Formula: C19H16N2OS
SMILES:   s1c(C)c(CC)c(C#N)c1NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C19H16N2OS/c1-3-14-12(2)23-19(17(14)11-20)21-18(22)16-10-6-8-13-7-4-5-9-15(13)16/h4-10H,3H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.416 g/mol  logS: -6.53777  SlogP: 4.89607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179209  Sterimol/B1: 2.03741  Sterimol/B2: 4.02413  Sterimol/B3: 4.7117
  Sterimol/B4: 5.61403  Sterimol/L: 16.556 
 
 Surface and Volume Properties
  Accessible surface: 559.499  Positive charged surface: 296.225  Negative charged surface: 253.507  Volume: 308.5
  Hydrophobic surface: 452.146  Hydrophilic surface: 107.353
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.