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


ENAMINE-ZINC02643305

 MMsINC code: MMs01270263
Type: Neutral
Formula: C16H14N4OS
SMILES:   s1cc(nc1NC(=O)c1nccnc1)-c1cc(ccc1C)C
InChI:   InChI=1/C16H14N4OS/c1-10-3-4-11(2)12(7-10)14-9-22-16(19-14)20-15(21)13-8-17-5-6-18-13/h3-9H,1-2H3,(H,19,20,21)

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)=89.2435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.381 g/mol  logS: -3.8059  SlogP: 3.46924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382124  Sterimol/B1: 2.11642  Sterimol/B2: 3.13859  Sterimol/B3: 4.44712
  Sterimol/B4: 5.64998  Sterimol/L: 17.7407 
 
 Surface and Volume Properties
  Accessible surface: 552.175  Positive charged surface: 351.114  Negative charged surface: 201.061  Volume: 286.5
  Hydrophobic surface: 456.477  Hydrophilic surface: 95.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.