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


ENAMINE-ZINC03293182

 MMsINC code: MMs01354399
Type: Neutral
Formula: C12H15N5OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CCCC2)n1N
InChI:   InChI=1/C12H15N5OS2/c13-17-11(9-4-3-7-19-9)14-15-12(17)20-8-10(18)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8,13H2

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)=53.7423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.418 g/mol  logS: -4.51362  SlogP: 1.4349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140298  Sterimol/B1: 2.5179  Sterimol/B2: 2.60875  Sterimol/B3: 3.15171
  Sterimol/B4: 5.53755  Sterimol/L: 18.4115 
 
 Surface and Volume Properties
  Accessible surface: 536.286  Positive charged surface: 324.82  Negative charged surface: 211.466  Volume: 272.375
  Hydrophobic surface: 377.891  Hydrophilic surface: 158.395
 
 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.