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


IFLAB-ZINC03190302

 MMsINC code: MMs02005290
Type: Neutral
Formula: C12H12N2OS
SMILES:   s1c(C)c(nc1Nc1ccccc1)C(=O)C
InChI:   InChI=1/C12H12N2OS/c1-8(15)11-9(2)16-12(14-11)13-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,14)

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)=61.4113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -3.25515  SlogP: 3.39772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034583  Sterimol/B1: 2.1462  Sterimol/B2: 2.19168  Sterimol/B3: 3.28265
  Sterimol/B4: 6.34972  Sterimol/L: 13.5331 
 
 Surface and Volume Properties
  Accessible surface: 441.817  Positive charged surface: 256.08  Negative charged surface: 185.738  Volume: 218.375
  Hydrophobic surface: 368.994  Hydrophilic surface: 72.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.