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PUBCHEM-ZINC00384047

 MMsINC code: MMs02668743
Type: Neutral
Formula: C17H13NS
SMILES:   s1cccc1/C(=N/c1ccccc1)/c1ccccc1
InChI:   InChI=1/C17H13NS/c1-3-8-14(9-4-1)17(16-12-7-13-19-16)18-15-10-5-2-6-11-15/h1-13H/b18-17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.364 g/mol  logS: -5.18299  SlogP: 4.9172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831062  Sterimol/B1: 3.36297  Sterimol/B2: 3.53038  Sterimol/B3: 3.60876
  Sterimol/B4: 6.47862  Sterimol/L: 14.2137 
 
 Surface and Volume Properties
  Accessible surface: 476.413  Positive charged surface: 257.408  Negative charged surface: 219.005  Volume: 260.375
  Hydrophobic surface: 468.515  Hydrophilic surface: 7.898
 
 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.