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


ENAMINE-ZINC06607130

 MMsINC code: MMs01685265
Type: Neutral
Formula: C11H13N5OS2
SMILES:   S(C)c1ccccc1NC(=O)CSc1nc([nH]n1)N
InChI:   InChI=1/C11H13N5OS2/c1-18-8-5-3-2-4-7(8)13-9(17)6-19-11-14-10(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)=59.4872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.391 g/mol  logS: -4.94697  SlogP: 1.8396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00917449  Sterimol/B1: 2.46417  Sterimol/B2: 2.57248  Sterimol/B3: 2.84135
  Sterimol/B4: 7.62368  Sterimol/L: 16.9089 
 
 Surface and Volume Properties
  Accessible surface: 525.114  Positive charged surface: 306.904  Negative charged surface: 218.21  Volume: 255.875
  Hydrophobic surface: 249.737  Hydrophilic surface: 275.377
 
 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.