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


ENAMINE-ZINC03620690

 MMsINC code: MMs01526082
Type: Neutral
Formula: C12H15N5OS
SMILES:   S(CC(=O)Nc1cc(ccc1C)C)c1nc([nH]n1)N
InChI:   InChI=1/C12H15N5OS/c1-7-3-4-8(2)9(5-7)14-10(18)6-19-12-15-11(13)16-17-12/h3-5H,6H2,1-2H3,(H,14,18)(H3,13,15,16,17)

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)=56.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.352 g/mol  logS: -4.55996  SlogP: 1.73454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115044  Sterimol/B1: 2.01368  Sterimol/B2: 2.42137  Sterimol/B3: 2.8552
  Sterimol/B4: 7.6035  Sterimol/L: 17.1165 
 
 Surface and Volume Properties
  Accessible surface: 523.245  Positive charged surface: 330.38  Negative charged surface: 192.865  Volume: 256.25
  Hydrophobic surface: 286.519  Hydrophilic surface: 236.726
 
 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.