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ASINEX-ZINC00357780

 MMsINC code: MMs00123792
Type: Neutral
Formula: C16H13NS
SMILES:   s1c2c(nc1C)cc(cc2)\C=C\c1ccccc1
InChI:   InChI=1/C16H13NS/c1-12-17-15-11-14(9-10-16(15)18-12)8-7-13-5-3-2-4-6-13/h2-11H,1H3/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.353 g/mol  logS: -4.93646  SlogP: 4.77512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00281613  Sterimol/B1: 2.19064  Sterimol/B2: 2.51185  Sterimol/B3: 3.24487
  Sterimol/B4: 5.54026  Sterimol/L: 17.1099 
 
 Surface and Volume Properties
  Accessible surface: 494.599  Positive charged surface: 249.143  Negative charged surface: 245.457  Volume: 252.875
  Hydrophobic surface: 471.574  Hydrophilic surface: 23.025
 
 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.