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


ASINEX-ZINC03070953

 MMsINC code: MMs00285365
Type: Neutral
Formula: C7H8N2O4S
SMILES:   s1ccnc1N(CC(O)=O)CC(O)=O
InChI:   InChI=1/C7H8N2O4S/c10-5(11)3-9(4-6(12)13)7-8-1-2-14-7/h1-2H,3-4H2,(H,10,11)(H,12,13)

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)=37.8794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.217 g/mol  logS: -0.77534  SlogP: 0.1187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148745  Sterimol/B1: 2.78148  Sterimol/B2: 3.547  Sterimol/B3: 4.85724
  Sterimol/B4: 5.57838  Sterimol/L: 10.1445 
 
 Surface and Volume Properties
  Accessible surface: 387.422  Positive charged surface: 225.857  Negative charged surface: 161.565  Volume: 175.875
  Hydrophobic surface: 185.836  Hydrophilic surface: 201.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00285366
ASINEX-ZINC03070953