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


COMGENEX-ZINC00188367

 MMsINC code: MMs01120540
Type: Neutral
Formula: C12H12N2OS
SMILES:   s1ccnc1NC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C12H12N2OS/c1-2-9-3-5-10(6-4-9)11(15)14-12-13-7-8-16-12/h3-8H,2H2,1H3,(H,13,14,15)

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)=44.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -3.81538  SlogP: 2.95777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220349  Sterimol/B1: 2.05987  Sterimol/B2: 3.21367  Sterimol/B3: 3.46011
  Sterimol/B4: 4.33318  Sterimol/L: 15.8253 
 
 Surface and Volume Properties
  Accessible surface: 445.641  Positive charged surface: 259.335  Negative charged surface: 186.306  Volume: 219.625
  Hydrophobic surface: 353.641  Hydrophilic surface: 92
 
 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.