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PUBCHEM-ZINC03049575

 MMsINC code: MMs02986135
Type: Neutral
Formula: C13H9NOS2
SMILES:   s1c(ccc1/C(=C\c1sccc1)/C#N)C(=O)C
InChI:   InChI=1/C13H9NOS2/c1-9(15)12-4-5-13(17-12)10(8-14)7-11-3-2-6-16-11/h2-7H,1H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.353 g/mol  logS: -4.09765  SlogP: 4.07638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460833  Sterimol/B1: 2.31759  Sterimol/B2: 2.97111  Sterimol/B3: 3.49328
  Sterimol/B4: 5.91485  Sterimol/L: 15.1636 
 
 Surface and Volume Properties
  Accessible surface: 462.358  Positive charged surface: 196.507  Negative charged surface: 265.851  Volume: 234
  Hydrophobic surface: 367.347  Hydrophilic surface: 95.011
 
 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.