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


ASINEX-ZINC00065079

 MMsINC code: MMs00067939
Type: Neutral
Formula: C13H10N2O2S
SMILES:   S1c2n(cc(n2)-c2ccccc2)C(C)=C1C(O)=O
InChI:   InChI=1/C13H10N2O2S/c1-8-11(12(16)17)18-13-14-10(7-15(8)13)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,17)

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)=68.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.301 g/mol  logS: -4.09468  SlogP: 2.9289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00409477  Sterimol/B1: 1.99898  Sterimol/B2: 2.31635  Sterimol/B3: 2.42463
  Sterimol/B4: 6.13044  Sterimol/L: 15.7173 
 
 Surface and Volume Properties
  Accessible surface: 455.984  Positive charged surface: 226.576  Negative charged surface: 229.408  Volume: 231.75
  Hydrophobic surface: 321.908  Hydrophilic surface: 134.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00067940
ASINEX-ZINC00065079