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


NCID-ZINC00013658

 MMsINC code: MMs02212984
Type: Neutral
Formula: C9H9N3O2S2
SMILES:   s1c(S(=O)(=O)c2ccc(N)cc2)cnc1N
InChI:   InChI=1/C9H9N3O2S2/c10-6-1-3-7(4-2-6)16(13,14)8-5-12-9(11)15-8/h1-5H,10H2,(H2,11,12)

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)=36.0249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.322 g/mol  logS: -2.57382  SlogP: 1.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139038  Sterimol/B1: 2.4775  Sterimol/B2: 3.81428  Sterimol/B3: 3.92008
  Sterimol/B4: 5.62148  Sterimol/L: 13.1168 
 
 Surface and Volume Properties
  Accessible surface: 429.52  Positive charged surface: 233.056  Negative charged surface: 196.463  Volume: 207.875
  Hydrophobic surface: 209.102  Hydrophilic surface: 220.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.