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


IFLAB-ZINC04356941

 MMsINC code: MMs02046659
Type: Neutral
Formula: C13H11NO6S2
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)/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)=61.7739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.364 g/mol  logS: -4.17651  SlogP: 1.71712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164855  Sterimol/B1: 2.07343  Sterimol/B2: 3.71251  Sterimol/B3: 5.23996
  Sterimol/B4: 7.44818  Sterimol/L: 13.2851 
 
 Surface and Volume Properties
  Accessible surface: 516.863  Positive charged surface: 253.592  Negative charged surface: 263.271  Volume: 273.375
  Hydrophobic surface: 249.098  Hydrophilic surface: 267.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02046660
IFLAB-ZINC04356941