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


NCID-ZINC01717367

 MMsINC code: MMs02342825
Type: Neutral
Formula: C11H12N2S
SMILES:   S1CC=CCN=C1Nc1ccccc1
InChI:   InChI=1/C11H12N2S/c1-2-6-10(7-3-1)13-11-12-8-4-5-9-14-11/h1-7H,8-9H2,(H,12,13)

Download   format file 
Drug Similarity  |  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)=63.9988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.297 g/mol  logS: -3.38424  SlogP: 2.7575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782129  Sterimol/B1: 2.91767  Sterimol/B2: 3.08495  Sterimol/B3: 3.35256
  Sterimol/B4: 4.48887  Sterimol/L: 12.2076 
 
 Surface and Volume Properties
  Accessible surface: 402.622  Positive charged surface: 261.886  Negative charged surface: 140.736  Volume: 200.25
  Hydrophobic surface: 288.963  Hydrophilic surface: 113.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.