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


CHEMBLOCK-ZINC04602629

 MMsINC code: MMs00561271
Type: Neutral
Formula: C11H17N3OS
SMILES:   s1c(cnc1NC(=O)C)CN1CCCCC1
InChI:   InChI=1/C11H17N3OS/c1-9(15)13-11-12-7-10(16-11)8-14-5-3-2-4-6-14/h7H,2-6,8H2,1H3,(H,12,13,15)

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)=20.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.343 g/mol  logS: -1.84422  SlogP: 2.3538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690117  Sterimol/B1: 3.07489  Sterimol/B2: 3.51073  Sterimol/B3: 4.13081
  Sterimol/B4: 4.62674  Sterimol/L: 15.0781 
 
 Surface and Volume Properties
  Accessible surface: 471.174  Positive charged surface: 338.752  Negative charged surface: 132.423  Volume: 229.875
  Hydrophobic surface: 384.776  Hydrophilic surface: 86.398
 
 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


MMs00561272
CHEMBLOCK-ZINC04602629