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


TIMTEC-ZINC00027950

 MMsINC code: MMs03944491
Type: Neutral
Formula: C10H13N2O4S+
SMILES:   s1cc([nH+]c1N)C1(CC(OC1)=O)C(OCC)=O
InChI:   InChI=1/C10H12N2O4S/c1-2-15-8(14)10(3-7(13)16-5-10)6-4-17-9(11)12-6/h4H,2-3,5H2,1H3,(H2,11,12)/p+1/t10-/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)=40.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.29 g/mol  logS: -1.66412  SlogP: -0.1078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167357  Sterimol/B1: 2.84687  Sterimol/B2: 2.89875  Sterimol/B3: 3.94541
  Sterimol/B4: 7.20725  Sterimol/L: 12.2402 
 
 Surface and Volume Properties
  Accessible surface: 444.29  Positive charged surface: 260.515  Negative charged surface: 183.776  Volume: 218.75
  Hydrophobic surface: 243.373  Hydrophilic surface: 200.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: no related molecules available.