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


ENAMINE-ZINC04218640

 MMsINC code: MMs01535631
Type: Neutral
Formula: C9H8N2O2S
SMILES:   s1cc(nc1C)-c1cc([nH]c1)C(O)=O
InChI:   InChI=1/C9H8N2O2S/c1-5-11-8(4-14-5)6-2-7(9(12)13)10-3-6/h2-4,10H,1H3,(H,12,13)

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)=14.0367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.241 g/mol  logS: -1.20752  SlogP: 2.14482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00726149  Sterimol/B1: 2.19053  Sterimol/B2: 2.51183  Sterimol/B3: 2.9059
  Sterimol/B4: 5.54394  Sterimol/L: 13.4904 
 
 Surface and Volume Properties
  Accessible surface: 396.657  Positive charged surface: 195.854  Negative charged surface: 195.372  Volume: 180.25
  Hydrophobic surface: 227.465  Hydrophilic surface: 169.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01535632
ENAMINE-ZINC04218640