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


NCID-ZINC01676612

 MMsINC code: MMs02311759
Type: Ionized
Formula: C5H4N3O2S-
SMILES:   S=C1N=C(NC(=C1)C(=O)[O-])N
InChI:   InChI=1/C5H5N3O2S/c6-5-7-2(4(9)10)1-3(11)8-5/h1H,(H,9,10)(H3,6,7,8,11)/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)=-7.34987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.172 g/mol  logS: -2.42218  SlogP: -2.1345  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.52924e-08  Sterimol/B1: 2.33257  Sterimol/B2: 2.33343  Sterimol/B3: 4.88372
  Sterimol/B4: 5.33397  Sterimol/L: 9.87471 
 
 Surface and Volume Properties
  Accessible surface: 318.111  Positive charged surface: 130.51  Negative charged surface: 187.601  Volume: 135.375
  Hydrophobic surface: 36.3118  Hydrophilic surface: 281.7992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02311758
NCID-ZINC01676612