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


ENAMINE-ZINC02387632

 MMsINC code: MMs01250588
Type: Neutral
Formula: C8H10NO3S2-
SMILES:   S1CC(=O)N(CCCCC(=O)[O-])C1=S
InChI:   InChI=1/C8H11NO3S2/c10-6-5-14-8(13)9(6)4-2-1-3-7(11)12/h1-5H2,(H,11,12)/p-1

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)=-2.45596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.304 g/mol  logS: -3.03614  SlogP: -0.2331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905996  Sterimol/B1: 2.75332  Sterimol/B2: 2.80938  Sterimol/B3: 3.48879
  Sterimol/B4: 6.13753  Sterimol/L: 13.4133 
 
 Surface and Volume Properties
  Accessible surface: 418.256  Positive charged surface: 201.066  Negative charged surface: 217.191  Volume: 196
  Hydrophobic surface: 166.916  Hydrophilic surface: 251.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs01250589
ENAMINE-ZINC02387632