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


IFLAB-ZINC04356941

 MMsINC code: MMs02046660
Type: Ionized
Formula: C13H9NO6S2-2
SMILES:   S1\C(=C\c2oc(cc2)C)\C(=O)N(C(CC(=O)[O-])C(=O)[O-])C1=S
InChI:   InChI=1/C13H11NO6S2/c1-6-2-3-7(20-6)4-9-11(17)14(13(21)22-9)8(12(18)19)5-10(15)16/h2-4,8H,5H2,1H3,(H,15,16)(H,18,19)/p-2/b9-4+/t8-/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)=42.5796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.348 g/mol  logS: -4.69741  SlogP: -0.95228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111218  Sterimol/B1: 1.969  Sterimol/B2: 4.2539  Sterimol/B3: 4.46885
  Sterimol/B4: 7.31569  Sterimol/L: 13.3593 
 
 Surface and Volume Properties
  Accessible surface: 519.935  Positive charged surface: 200.008  Negative charged surface: 319.927  Volume: 271.375
  Hydrophobic surface: 246.618  Hydrophilic surface: 273.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs02046659
IFLAB-ZINC04356941