logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC01716892

 MMsINC code: MMs02819244
Type: Neutral
Formula: C16H11NS
SMILES:   s1c2c(c3c1cccc3)cc1c(ccnc1)c2C
InChI:   InChI=1/C16H11NS/c1-10-12-6-7-17-9-11(12)8-14-13-4-2-3-5-15(13)18-16(10)14/h2-9H,1H3

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=68.1561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.337 g/mol  logS: -5.5122  SlogP: 4.91112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00538519  Sterimol/B1: 2.1707  Sterimol/B2: 2.19764  Sterimol/B3: 2.51255
  Sterimol/B4: 7.39958  Sterimol/L: 14.2788 
 
 Surface and Volume Properties
  Accessible surface: 438.973  Positive charged surface: 244.786  Negative charged surface: 173.177  Volume: 236.375
  Hydrophobic surface: 423.626  Hydrophilic surface: 15.347
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.