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


MAYBRIDGE-ZINC03126685

 MMsINC code: MMs02160848
Type: Neutral
Formula: C9H6N2O2S
SMILES:   S(CC#C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C9H6N2O2S/c1-2-6-14-9-11-10-8(13-9)7-4-3-5-12-7/h1,3-5H,6H2

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)=18.7556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.225 g/mol  logS: -5.46115  SlogP: 2.05491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00514258  Sterimol/B1: 2.37498  Sterimol/B2: 2.37513  Sterimol/B3: 2.85974
  Sterimol/B4: 3.88277  Sterimol/L: 15.8921 
 
 Surface and Volume Properties
  Accessible surface: 414.8  Positive charged surface: 157.601  Negative charged surface: 257.199  Volume: 183
  Hydrophobic surface: 264.21  Hydrophilic surface: 150.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.