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CHEMBLOCK-ZINC00034701

 MMsINC code: MMs00486946
Type: Neutral
Formula: C18H16N2OS
SMILES:   S(CC(=O)Nc1ccc(cc1)C)c1nc2c(cc1)cccc2
InChI:   InChI=1/C18H16N2OS/c1-13-6-9-15(10-7-13)19-17(21)12-22-18-11-8-14-4-2-3-5-16(14)20-18/h2-11H,12H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -5.77643  SlogP: 4.27402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103727  Sterimol/B1: 2.57631  Sterimol/B2: 2.78578  Sterimol/B3: 4.70574
  Sterimol/B4: 4.77088  Sterimol/L: 19.0928 
 
 Surface and Volume Properties
  Accessible surface: 577.481  Positive charged surface: 321.772  Negative charged surface: 250.598  Volume: 299.75
  Hydrophobic surface: 482.261  Hydrophilic surface: 95.22
 
 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.