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


ACROSORGANICS-ZINC03861046

 MMsINC code: MMs00015722
Type: Neutral
Formula: C3H3N3O2S
SMILES:   s1c([N+](=O)[O-])cnc1N
InChI:   InChI=1/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)

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)=9.84887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.142 g/mol  logS: -1.67862  SlogP: 0.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.15674e-07  Sterimol/B1: 2.18339  Sterimol/B2: 2.18661  Sterimol/B3: 2.38285
  Sterimol/B4: 4.57724  Sterimol/L: 9.85776 
 
 Surface and Volume Properties
  Accessible surface: 282.636  Positive charged surface: 130.892  Negative charged surface: 151.744  Volume: 104.25
  Hydrophobic surface: 97.7627  Hydrophilic surface: 184.8733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.