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


ASINEX-ZINC01786691

 MMsINC code: MMs00257452
Type: Ionized
Formula: C9H12NO3S2-
SMILES:   S1CC(=O)N(C(CCCC)C(=O)[O-])C1=S
InChI:   InChI=1/C9H13NO3S2/c1-2-3-4-6(8(12)13)10-7(11)5-15-9(10)14/h6H,2-5H2,1H3,(H,12,13)/p-1/t6-/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)=15.4905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.331 g/mol  logS: -4.3101  SlogP: 0.1554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166877  Sterimol/B1: 3.51286  Sterimol/B2: 3.67236  Sterimol/B3: 5.01255
  Sterimol/B4: 6.41855  Sterimol/L: 11.4008 
 
 Surface and Volume Properties
  Accessible surface: 430.735  Positive charged surface: 208.262  Negative charged surface: 222.473  Volume: 213.75
  Hydrophobic surface: 196.909  Hydrophilic surface: 233.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00257451
ASINEX-ZINC01786691