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


ENAMINE-ZINC03335360

 MMsINC code: MMs01379418
Type: Neutral
Formula: C20H17N5OS
SMILES:   s1c2n(nc(c2cc1C(=O)NNC(=C)c1ncccc1)C)-c1ccccc1
InChI:   InChI=1/C20H17N5OS/c1-13-16-12-18(19(26)23-22-14(2)17-10-6-7-11-21-17)27-20(16)25(24-13)15-8-4-3-5-9-15/h3-12,22H,2H2,1H3,(H,23,26)

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)=139.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -5.33791  SlogP: 3.69572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0082619  Sterimol/B1: 2.03792  Sterimol/B2: 2.65722  Sterimol/B3: 2.9036
  Sterimol/B4: 9.88033  Sterimol/L: 19.7655 
 
 Surface and Volume Properties
  Accessible surface: 648.768  Positive charged surface: 332.986  Negative charged surface: 310.105  Volume: 352
  Hydrophobic surface: 527.238  Hydrophilic surface: 121.53
 
 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.