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


IBS-ZINC06758185

 MMsINC code: MMs01968718
Type: Neutral
Formula: C21H18N2OS
SMILES:   s1c2c(nc1-c1ccccc1)CCN(C2)C(=O)\C=C\c1ccccc1
InChI:   InChI=1/C21H18N2OS/c24-20(12-11-16-7-3-1-4-8-16)23-14-13-18-19(15-23)25-21(22-18)17-9-5-2-6-10-17/h1-12H,13-15H2/b12-11+

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)=78.5458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.454 g/mol  logS: -5.74374  SlogP: 4.67457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309583  Sterimol/B1: 2.52341  Sterimol/B2: 2.84114  Sterimol/B3: 4.07396
  Sterimol/B4: 8.01187  Sterimol/L: 19.3043 
 
 Surface and Volume Properties
  Accessible surface: 629.954  Positive charged surface: 349.043  Negative charged surface: 280.911  Volume: 336.75
  Hydrophobic surface: 578.038  Hydrophilic surface: 51.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.