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PUBCHEM-ZINC05939149

 MMsINC code: MMs03453279
Type: Neutral
Formula: C13H10N2O2S
SMILES:   S(=O)(=O)(c1cccc(N)c1C#N)c1ccccc1
InChI:   InChI=1/C13H10N2O2S/c14-9-11-12(15)7-4-8-13(11)18(16,17)10-5-2-1-3-6-10/h1-8H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.301 g/mol  logS: -3.42124  SlogP: 1.97328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151442  Sterimol/B1: 2.29112  Sterimol/B2: 4.05212  Sterimol/B3: 4.74913
  Sterimol/B4: 5.52191  Sterimol/L: 11.9607 
 
 Surface and Volume Properties
  Accessible surface: 435.761  Positive charged surface: 205.59  Negative charged surface: 230.171  Volume: 225.75
  Hydrophobic surface: 287.768  Hydrophilic surface: 147.993
 
 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.