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


OTAVA-ZINC05214836

 MMsINC code: MMs02589411
Type: Neutral
Formula: C13H12N2O2S
SMILES:   S\1C=2N(CCN=2)C(=O)/C/1=C\c1ccccc1OC
InChI:   InChI=1/C13H12N2O2S/c1-17-10-5-3-2-4-9(10)8-11-12(16)15-7-6-14-13(15)18-11/h2-5,8H,6-7H2,1H3/b11-8+

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)=72.4524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.27866  SlogP: 1.9811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060248  Sterimol/B1: 2.55901  Sterimol/B2: 2.64023  Sterimol/B3: 4.22954
  Sterimol/B4: 6.62164  Sterimol/L: 13.9689 
 
 Surface and Volume Properties
  Accessible surface: 466.739  Positive charged surface: 312.438  Negative charged surface: 154.301  Volume: 236.5
  Hydrophobic surface: 356.21  Hydrophilic surface: 110.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.