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PUBCHEM-ZINC00383842

 MMsINC code: MMs02668603
Type: Neutral
Formula: C16H16N2O2S
SMILES:   S(=O)(=O)(Nc1ccccc1C#N)c1c(cc(cc1C)C)C
InChI:   InChI=1/C16H16N2O2S/c1-11-8-12(2)16(13(3)9-11)21(19,20)18-15-7-5-4-6-14(15)10-17/h4-9,18H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.382 g/mol  logS: -4.19251  SlogP: 3.28434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315569  Sterimol/B1: 2.8912  Sterimol/B2: 3.19043  Sterimol/B3: 5.97595
  Sterimol/B4: 6.4341  Sterimol/L: 12.2029 
 
 Surface and Volume Properties
  Accessible surface: 491.899  Positive charged surface: 263.926  Negative charged surface: 227.973  Volume: 278.625
  Hydrophobic surface: 370.075  Hydrophilic surface: 121.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.