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


PUBCHEM-ZINC02010676

 MMsINC code: MMs02848837
Type: Neutral
Formula: C7H11NS
SMILES:   s1c(C)c(nc1C)CC
InChI:   InChI=1/C7H11NS/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3

Download   format file 
Drug Similarity  |  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)=15.0879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.238 g/mol  logS: -1.07535  SlogP: 2.32231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102582  Sterimol/B1: 2.15038  Sterimol/B2: 2.19281  Sterimol/B3: 3.45434
  Sterimol/B4: 5.82773  Sterimol/L: 9.93086 
 
 Surface and Volume Properties
  Accessible surface: 342.001  Positive charged surface: 214.547  Negative charged surface: 127.453  Volume: 146.5
  Hydrophobic surface: 309.763  Hydrophilic surface: 32.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.