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


PUBCHEM-ZINC05730831

 MMsINC code: MMs03362878
Type: Neutral
Formula: C10H15N3OS
SMILES:   s1c(cnc1NC(=O)CNCC1CC1)C
InChI:   InChI=1/C10H15N3OS/c1-7-4-12-10(15-7)13-9(14)6-11-5-8-2-3-8/h4,8,11H,2-3,5-6H2,1H3,(H,12,13,14)

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)=46.0984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.316 g/mol  logS: -1.76738  SlogP: 1.38962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229075  Sterimol/B1: 2.57296  Sterimol/B2: 3.19391  Sterimol/B3: 3.37662
  Sterimol/B4: 3.83561  Sterimol/L: 16.5785 
 
 Surface and Volume Properties
  Accessible surface: 477.36  Positive charged surface: 323.002  Negative charged surface: 154.358  Volume: 217.25
  Hydrophobic surface: 340.802  Hydrophilic surface: 136.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.