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


PUBCHEM-ZINC00402244

 MMsINC code: MMs02676144
Type: Neutral
Formula: C14H11NS
SMILES:   s1c2cc(ccc2nc1-c1ccccc1)C
InChI:   InChI=1/C14H11NS/c1-10-7-8-12-13(9-10)16-14(15-12)11-5-3-2-4-6-11/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)=49.0674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.315 g/mol  logS: -5.22957  SlogP: 4.27172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00400828  Sterimol/B1: 2.18524  Sterimol/B2: 2.51229  Sterimol/B3: 3.26632
  Sterimol/B4: 4.71196  Sterimol/L: 15.1134 
 
 Surface and Volume Properties
  Accessible surface: 445.795  Positive charged surface: 235.078  Negative charged surface: 210.716  Volume: 223.75
  Hydrophobic surface: 421.381  Hydrophilic surface: 24.414
 
 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.