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PUBCHEM-ZINC05669499

MMsINC code: MMs03341250

Type: Neutral
Formula: C13H9NO2S2
SMILES:   s1c(ccc1\C=C(\C#N)/C(OC)=O)-c1sccc1
InChI:   InChI=1/C13H9NO2S2/c1-16-13(15)9(8-14)7-10-4-5-12(18-10)11-3-2-6-17-11/h2-7H,1H3/b9-7+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.1533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.352 g/mol  logS: -4.48379  SlogP: 3.55658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00349783  Sterimol/B1: 2.37499  Sterimol/B2: 2.37511  Sterimol/B3: 3.23113
  Sterimol/B4: 5.71307  Sterimol/L: 16.5261 
 
 Surface and Volume Properties
  Accessible surface: 474.914  Positive charged surface: 240.949  Negative charged surface: 233.965  Volume: 243
  Hydrophobic surface: 378.703  Hydrophilic surface: 96.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.