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


ENAMINE-ZINC03273239

 MMsINC code: MMs01343840
Type: Neutral
Formula: C11H13N5OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1nc([nH]n1)N
InChI:   InChI=1/C11H13N5OS/c1-7-3-2-4-8(5-7)13-9(17)6-18-11-14-10(12)15-16-11/h2-5H,6H2,1H3,(H,13,17)(H3,12,14,15,16)

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)=49.5293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.325 g/mol  logS: -4.39949  SlogP: 1.42612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117147  Sterimol/B1: 2.32808  Sterimol/B2: 2.38054  Sterimol/B3: 3.02855
  Sterimol/B4: 5.70334  Sterimol/L: 17.7012 
 
 Surface and Volume Properties
  Accessible surface: 497.736  Positive charged surface: 311.301  Negative charged surface: 186.434  Volume: 237.125
  Hydrophobic surface: 249.366  Hydrophilic surface: 248.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.