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


NCID-ZINC04705574

 MMsINC code: MMs02394230
Type: Ionized
Formula: C5H5N2O3S-
SMILES:   S=C1NC(CC(=O)N1)C(=O)[O-]
InChI:   InChI=1/C5H6N2O3S/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-1/t2-/m0/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)=-7.50848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.172 g/mol  logS: -1.51365  SlogP: -2.5007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325053  Sterimol/B1: 2.54177  Sterimol/B2: 3.04286  Sterimol/B3: 4.21312
  Sterimol/B4: 5.83222  Sterimol/L: 9.0943 
 
 Surface and Volume Properties
  Accessible surface: 315.898  Positive charged surface: 133.407  Negative charged surface: 182.492  Volume: 133.875
  Hydrophobic surface: 62.5906  Hydrophilic surface: 253.3074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02394229
NCID-ZINC04705574