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


ENAMINE-ZINC03599256

 MMsINC code: MMs01520791
Type: Neutral
Formula: C17H15N5OS
SMILES:   S(CC(=O)NCc1ccccc1)c1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C17H15N5OS/c23-15(18-10-12-6-2-1-3-7-12)11-24-17-21-20-16-19-13-8-4-5-9-14(13)22(16)17/h1-9H,10-11H2,(H,18,23)(H,19,20)

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)=88.8226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.407 g/mol  logS: -5.84142  SlogP: 2.9992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248289  Sterimol/B1: 3.6166  Sterimol/B2: 3.62749  Sterimol/B3: 4.14101
  Sterimol/B4: 5.25614  Sterimol/L: 19.7878 
 
 Surface and Volume Properties
  Accessible surface: 603.017  Positive charged surface: 333.875  Negative charged surface: 269.142  Volume: 308.5
  Hydrophobic surface: 420.189  Hydrophilic surface: 182.828
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.