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


COMGENEX-ZINC06682387

 MMsINC code: MMs01180546
Type: Neutral
Formula: C20H15N3OS
SMILES:   s1ccnc1CN(C(=O)c1nc2c(cc1)cccc2)c1ccccc1
InChI:   InChI=1/C20H15N3OS/c24-20(18-11-10-15-6-4-5-9-17(15)22-18)23(14-19-21-12-13-25-19)16-7-2-1-3-8-16/h1-13H,14H2

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)=153.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.426 g/mol  logS: -4.45969  SlogP: 4.8047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802009  Sterimol/B1: 3.06621  Sterimol/B2: 4.07286  Sterimol/B3: 4.31576
  Sterimol/B4: 6.19725  Sterimol/L: 16.1839 
 
 Surface and Volume Properties
  Accessible surface: 546.949  Positive charged surface: 300.715  Negative charged surface: 242.081  Volume: 322.75
  Hydrophobic surface: 507.119  Hydrophilic surface: 39.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.