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


TIMTEC-ZINC00116686

 MMsINC code: MMs03945922
Type: Neutral
Formula: C7H11N2O2S+
SMILES:   s1c(c[nH+]c1N)CC(OCC)=O
InChI:   InChI=1/C7H10N2O2S/c1-2-11-6(10)3-5-4-9-7(8)12-5/h4H,2-3H2,1H3,(H2,8,9)/p+1

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)=25.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.243 g/mol  logS: -1.47607  SlogP: 0.24997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0603691  Sterimol/B1: 2.92893  Sterimol/B2: 2.93125  Sterimol/B3: 3.58597
  Sterimol/B4: 3.66303  Sterimol/L: 13.6789 
 
 Surface and Volume Properties
  Accessible surface: 395.278  Positive charged surface: 288.305  Negative charged surface: 106.972  Volume: 168.875
  Hydrophobic surface: 232.234  Hydrophilic surface: 163.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.