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MAYBRIDGE-ZINC00094617

 MMsINC code: MMs02130820
Type: Neutral
Formula: C14H12N2O2S
SMILES:   S(=O)(=O)(Nc1ccccc1C#N)c1ccc(cc1)C
InChI:   InChI=1/C14H12N2O2S/c1-11-6-8-13(9-7-11)19(17,18)16-14-5-3-2-4-12(14)10-15/h2-9,16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.328 g/mol  logS: -3.87157  SlogP: 2.6675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245688  Sterimol/B1: 3.13461  Sterimol/B2: 4.40499  Sterimol/B3: 5.06736
  Sterimol/B4: 6.51879  Sterimol/L: 11.894 
 
 Surface and Volume Properties
  Accessible surface: 472.539  Positive charged surface: 232.371  Negative charged surface: 240.168  Volume: 248.25
  Hydrophobic surface: 327.843  Hydrophilic surface: 144.696
 
 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.