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


ASINEX-ZINC01225803

 MMsINC code: MMs00233177
Type: Neutral
Formula: C11H10N2O2S
SMILES:   S(Cc1ccccc1)C1=[NH+]C([O-])=CC(=O)N1
InChI:   InChI=1/C11H10N2O2S/c14-9-6-10(15)13-11(12-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,12,13,14,15)

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)=-19.0207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.279 g/mol  logS: -3.68169  SlogP: 0.0245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814338  Sterimol/B1: 3.61661  Sterimol/B2: 3.62374  Sterimol/B3: 3.84057
  Sterimol/B4: 4.5384  Sterimol/L: 14.7327 
 
 Surface and Volume Properties
  Accessible surface: 436.675  Positive charged surface: 213.523  Negative charged surface: 223.152  Volume: 208.25
  Hydrophobic surface: 264.602  Hydrophilic surface: 172.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules: no related molecules available.