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


NCID-ZINC01652531

 MMsINC code: MMs02291735
Type: Neutral
Formula: C12H12N2O2S
SMILES:   S(CC)C=1NC(=O)/C(/N=1)=C/c1ccccc1O
InChI:   InChI=1/C12H12N2O2S/c1-2-17-12-13-9(11(16)14-12)7-8-5-3-4-6-10(8)15/h3-7,15H,2H2,1H3,(H,13,14,16)/b9-7+

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)=43.3899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.306 g/mol  logS: -3.7464  SlogP: 1.972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292976  Sterimol/B1: 2.58355  Sterimol/B2: 2.96557  Sterimol/B3: 4.01867
  Sterimol/B4: 4.62422  Sterimol/L: 15.3015 
 
 Surface and Volume Properties
  Accessible surface: 472.934  Positive charged surface: 287.581  Negative charged surface: 185.353  Volume: 225.625
  Hydrophobic surface: 285.226  Hydrophilic surface: 187.708
 
 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: no related molecules available.