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


NANOSIN-ZINC01518028

 MMsINC code: MMs02198974
Type: Ionized
Formula: C11H9N2O3S-
SMILES:   S1CCN=C1NC(=O)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C11H10N2O3S/c14-9(13-11-12-5-6-17-11)7-3-1-2-4-8(7)10(15)16/h1-4H,5-6H2,(H,15,16)(H,12,13,14)/p-1

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)=8.25197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.27 g/mol  logS: -3.43962  SlogP: -0.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254153  Sterimol/B1: 2.64014  Sterimol/B2: 2.81749  Sterimol/B3: 3.12212
  Sterimol/B4: 6.27721  Sterimol/L: 13.8286 
 
 Surface and Volume Properties
  Accessible surface: 431.799  Positive charged surface: 233.715  Negative charged surface: 198.084  Volume: 213.5
  Hydrophobic surface: 263.018  Hydrophilic surface: 168.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02198973
NANOSIN-ZINC01518028