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


ASINEX-ZINC02573360

 MMsINC code: MMs00275210
Type: Ionized
Formula: C6H7N2O3S-
SMILES:   S=C1NC(CCC(=O)[O-])C(=O)N1
InChI:   InChI=1/C6H8N2O3S/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)/p-1/t3-/m0/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)=-5.50516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.199 g/mol  logS: -1.71542  SlogP: -2.1106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106768  Sterimol/B1: 2.98721  Sterimol/B2: 3.3467  Sterimol/B3: 3.55508
  Sterimol/B4: 5.05253  Sterimol/L: 11.6518 
 
 Surface and Volume Properties
  Accessible surface: 355.505  Positive charged surface: 162.172  Negative charged surface: 193.333  Volume: 151.25
  Hydrophobic surface: 75.9004  Hydrophilic surface: 279.6046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00275209
ASINEX-ZINC02573360