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


ASINEX-ZINC00034456

 MMsINC code: MMs00060923
Type: Neutral
Formula: C9H9N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(O)=O)C
InChI:   InChI=1/C9H9N3O4S2/c1-5(9(13)14)12-18(15,16)7-4-2-3-6-8(7)11-17-10-6/h2-5,12H,1H3,(H,13,14)/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)=43.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.32 g/mol  logS: -2.05566  SlogP: 0.4427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111274  Sterimol/B1: 2.48602  Sterimol/B2: 4.10591  Sterimol/B3: 4.96418
  Sterimol/B4: 5.86137  Sterimol/L: 12.2688 
 
 Surface and Volume Properties
  Accessible surface: 421.172  Positive charged surface: 222.824  Negative charged surface: 198.348  Volume: 214.375
  Hydrophobic surface: 147.036  Hydrophilic surface: 274.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00060924
ASINEX-ZINC00034456