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


PUBCHEM-ZINC06293000

 MMsINC code: MMs03660471
Type: Ionized
Formula: C7H9N2O2S-
SMILES:   S1CC(N=C1C(=N)CC)C(=O)[O-]
InChI:   InChI=1/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h5,8H,2-3H2,1H3,(H,10,11)/p-1/b8-4+/t5-/m1/s1

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)=56.5772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.227 g/mol  logS: -2.21087  SlogP: -0.32003  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137005  Sterimol/B1: 2.84157  Sterimol/B2: 3.11982  Sterimol/B3: 3.80677
  Sterimol/B4: 4.72682  Sterimol/L: 10.5236 
 
 Surface and Volume Properties
  Accessible surface: 353.051  Positive charged surface: 189.298  Negative charged surface: 163.752  Volume: 163
  Hydrophobic surface: 151.852  Hydrophilic surface: 201.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03660470
PUBCHEM-ZINC06293000