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IBS-ZINC01759304

 MMsINC code: MMs01773054
Type: Neutral
Formula: C16H11NS2
SMILES:   s1c2c(nc1SCC#Cc1ccccc1)cccc2
InChI:   InChI=1/C16H11NS2/c1-2-7-13(8-3-1)9-6-12-18-16-17-14-10-4-5-11-15(14)19-16/h1-5,7-8,10-11H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.403 g/mol  logS: -6.38927  SlogP: 4.44011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0019244  Sterimol/B1: 2.37332  Sterimol/B2: 2.37678  Sterimol/B3: 3.73645
  Sterimol/B4: 4.1647  Sterimol/L: 18.943 
 
 Surface and Volume Properties
  Accessible surface: 536.884  Positive charged surface: 249.895  Negative charged surface: 286.989  Volume: 270.5
  Hydrophobic surface: 439.366  Hydrophilic surface: 97.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.