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PUBCHEM-ZINC00611603

MMsINC code: MMs02712850

Type: Neutral
Formula: C13H9NO2S2
SMILES:   s1cc(cc1)\C=C(/S(=O)(=O)c1ccccc1)\C#N
InChI:   InChI=1/C13H9NO2S2/c14-9-13(8-11-6-7-17-10-11)18(15,16)12-4-2-1-3-5-12/h1-8,10H/b13-8+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.2019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -3.89596  SlogP: 3.08648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152476  Sterimol/B1: 2.69334  Sterimol/B2: 3.80885  Sterimol/B3: 4.64072
  Sterimol/B4: 5.81551  Sterimol/L: 13.6913 
 
 Surface and Volume Properties
  Accessible surface: 458.738  Positive charged surface: 166.032  Negative charged surface: 292.706  Volume: 237
  Hydrophobic surface: 353.196  Hydrophilic surface: 105.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.