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PUBCHEM-ZINC00402159

 MMsINC code: MMs02676113
Type: Neutral
Formula: C16H11NS
SMILES:   s1c2c(nc1C=1c3c(CC=1)cccc3)cccc2
InChI:   InChI=1/C16H11NS/c1-2-6-12-11(5-1)9-10-13(12)16-17-14-7-3-4-8-15(14)18-16/h1-8,10H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.337 g/mol  logS: -4.656  SlogP: 4.10136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00416885  Sterimol/B1: 2.37852  Sterimol/B2: 2.38059  Sterimol/B3: 3.33052
  Sterimol/B4: 5.76017  Sterimol/L: 14.6153 
 
 Surface and Volume Properties
  Accessible surface: 463.918  Positive charged surface: 255.619  Negative charged surface: 208.299  Volume: 242.75
  Hydrophobic surface: 419.491  Hydrophilic surface: 44.427
 
 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.