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


MAYBRIDGE-ZINC01043442

 MMsINC code: MMs02155180
Type: Ionized
Formula: C12H7N2O2S-
SMILES:   s1c2cc(ccc2nc1-n1cccc1)C(=O)[O-]
InChI:   InChI=1/C12H8N2O2S/c15-11(16)8-3-4-9-10(7-8)17-12(13-9)14-5-1-2-6-14/h1-7H,(H,15,16)/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)=38.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -3.06267  SlogP: 1.4505  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.81658e-08  Sterimol/B1: 2.18383  Sterimol/B2: 2.18617  Sterimol/B3: 3.01021
  Sterimol/B4: 4.91203  Sterimol/L: 14.8122 
 
 Surface and Volume Properties
  Accessible surface: 432.017  Positive charged surface: 177.727  Negative charged surface: 254.29  Volume: 211.375
  Hydrophobic surface: 270.692  Hydrophilic surface: 161.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02155179
MAYBRIDGE-ZINC01043442