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


ENAMINE-ZINC03318133

 MMsINC code: MMs01368374
Type: Neutral
Formula: C18H16N2OS
SMILES:   s1c2cc(ccc2nc1)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C18H16N2OS/c21-18(13-8-9-16-17(10-13)22-11-19-16)20-15-7-3-5-12-4-1-2-6-14(12)15/h1-2,4,6,8-11,15H,3,5,7H2,(H,20,21)/t15-/m1/s1

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)=65.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -4.88488  SlogP: 4.19917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677715  Sterimol/B1: 2.4151  Sterimol/B2: 3.1108  Sterimol/B3: 4.23955
  Sterimol/B4: 7.26423  Sterimol/L: 16.2867 
 
 Surface and Volume Properties
  Accessible surface: 533.045  Positive charged surface: 307.388  Negative charged surface: 225.657  Volume: 290.625
  Hydrophobic surface: 448.288  Hydrophilic surface: 84.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.