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


ENAMINE-ZINC04501151

 MMsINC code: MMs01543618
Type: Neutral
Formula: C11H12N4OS
SMILES:   S(CC(=O)N)c1nncn1-c1ccccc1C
InChI:   InChI=1/C11H12N4OS/c1-8-4-2-3-5-9(8)15-7-13-14-11(15)17-6-10(12)16/h2-5,7H,6H2,1H3,(H2,12,16)

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)=67.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.31 g/mol  logS: -3.76342  SlogP: 1.15312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136516  Sterimol/B1: 2.25411  Sterimol/B2: 3.00179  Sterimol/B3: 5.59566
  Sterimol/B4: 5.91337  Sterimol/L: 13.3745 
 
 Surface and Volume Properties
  Accessible surface: 457.014  Positive charged surface: 266.791  Negative charged surface: 190.223  Volume: 226.5
  Hydrophobic surface: 282.427  Hydrophilic surface: 174.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.