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


IBS-ZINC02430320

 MMsINC code: MMs01861534
Type: Ionized
Formula: C13H9NO5S3-2
SMILES:   S1\C(=C/c2sccc2)\C(=O)N(C(CCC(=O)[O-])C(=O)[O-])C1=S
InChI:   InChI=1/C13H11NO5S3/c15-10(16)4-3-8(12(18)19)14-11(17)9(22-13(14)20)6-7-2-1-5-21-7/h1-2,5-6,8H,3-4H2,(H,15,16)(H,18,19)/p-2/b9-6-/t8-/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)=41.8843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.415 g/mol  logS: -4.64089  SlogP: -0.4021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930975  Sterimol/B1: 4.44094  Sterimol/B2: 4.51659  Sterimol/B3: 4.89697
  Sterimol/B4: 5.87741  Sterimol/L: 15.3008 
 
 Surface and Volume Properties
  Accessible surface: 528.358  Positive charged surface: 167.334  Negative charged surface: 361.025  Volume: 283.125
  Hydrophobic surface: 243.795  Hydrophilic surface: 284.563
 
 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:


MMs01861533
IBS-ZINC02430320