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


IBS-ZINC01754547

 MMsINC code: MMs01772831
Type: Ionized
Formula: C13H10NO4S2-
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N(CCC(=O)[O-])C1=S
InChI:   InChI=1/C13H11NO4S2/c15-9-3-1-8(2-4-9)7-10-12(18)14(13(19)20-10)6-5-11(16)17/h1-4,7,15H,5-6H2,(H,16,17)/p-1/b10-7+

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)=16.8768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.358 g/mol  logS: -4.01421  SlogP: 0.7334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996476  Sterimol/B1: 2.41537  Sterimol/B2: 4.43512  Sterimol/B3: 4.77129
  Sterimol/B4: 5.0565  Sterimol/L: 14.1716 
 
 Surface and Volume Properties
  Accessible surface: 504.75  Positive charged surface: 223.958  Negative charged surface: 280.792  Volume: 258.25
  Hydrophobic surface: 227.618  Hydrophilic surface: 277.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs01772830
IBS-ZINC01754547