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


ENAMINE-ZINC03353530

 MMsINC code: MMs01391141
Type: Tautomer
Formula: C18H15N5OS
SMILES:   s1c2n(nc(c2cc1C(=O)N\N=C/c1[nH]ccc1)C)-c1ccccc1
InChI:   InChI=1/C18H15N5OS/c1-12-15-10-16(17(24)21-20-11-13-6-5-9-19-13)25-18(15)23(22-12)14-7-3-2-4-8-14/h2-11,19H,1H3,(H,21,24)/b20-11-

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)=129.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.418 g/mol  logS: -5.01944  SlogP: 3.48742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236881  Sterimol/B1: 2.22907  Sterimol/B2: 2.54639  Sterimol/B3: 3.26804
  Sterimol/B4: 10.1201  Sterimol/L: 15.4914 
 
 Surface and Volume Properties
  Accessible surface: 600.521  Positive charged surface: 302.026  Negative charged surface: 292.67  Volume: 321.5
  Hydrophobic surface: 463.705  Hydrophilic surface: 136.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01391140
ENAMINE-ZINC03353530