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


ENAMINE-ZINC04501032

 MMsINC code: MMs01543499
Type: Neutral
Formula: C20H18N4OS
SMILES:   S(CC(=O)c1c2c([nH]c1C)cccc2)c1nncn1-c1ccccc1C
InChI:   InChI=1/C20H18N4OS/c1-13-7-3-6-10-17(13)24-12-21-23-20(24)26-11-18(25)19-14(2)22-16-9-5-4-8-15(16)19/h3-10,12,22H,11H2,1-2H3

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)=106.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.457 g/mol  logS: -6.1874  SlogP: 4.34044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810166  Sterimol/B1: 2.99602  Sterimol/B2: 3.84517  Sterimol/B3: 5.1847
  Sterimol/B4: 7.37315  Sterimol/L: 17.1795 
 
 Surface and Volume Properties
  Accessible surface: 630.945  Positive charged surface: 335.053  Negative charged surface: 290.194  Volume: 342
  Hydrophobic surface: 514.038  Hydrophilic surface: 116.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.