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MAYBRIDGE-ZINC00149576

 MMsINC code: MMs02141401
Type: Neutral
Formula: C12H9NOS3
SMILES:   s1c(C(=O)C)c(-c2sccc2)c(C#N)c1SC
InChI:   InChI=1/C12H9NOS3/c1-7(14)11-10(9-4-3-5-16-9)8(6-13)12(15-2)17-11/h3-5H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.408 g/mol  logS: -5.23634  SlogP: 4.27278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546622  Sterimol/B1: 2.35882  Sterimol/B2: 3.00638  Sterimol/B3: 3.81114
  Sterimol/B4: 9.17919  Sterimol/L: 13.7668 
 
 Surface and Volume Properties
  Accessible surface: 466.788  Positive charged surface: 204.277  Negative charged surface: 262.512  Volume: 241
  Hydrophobic surface: 342.473  Hydrophilic surface: 124.315
 
 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.