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


OTAVA-ZINC05374053

 MMsINC code: MMs02594194
Type: Ionized
Formula: C11H8NO4S3-
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(C(C(=O)[O-])CO)C1=S
InChI:   InChI=1/C11H9NO4S3/c13-5-7(10(15)16)12-9(14)8(19-11(12)17)4-6-2-1-3-18-6/h1-4,7,13H,5H2,(H,15,16)/p-1/b8-4+/t7-/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)=26.7058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.386 g/mol  logS: -4.09837  SlogP: 0.0601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964148  Sterimol/B1: 2.84873  Sterimol/B2: 2.97679  Sterimol/B3: 4.81597
  Sterimol/B4: 6.59062  Sterimol/L: 13.0435 
 
 Surface and Volume Properties
  Accessible surface: 473.536  Positive charged surface: 167.704  Negative charged surface: 305.831  Volume: 245.375
  Hydrophobic surface: 247.881  Hydrophilic surface: 225.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02594193
OTAVA-ZINC05374053