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


IFLAB-ZINC04585783

 MMsINC code: MMs02063893
Type: Neutral
Formula: C12H12N2OS2
SMILES:   s1ccnc1NC(=O)c1cc(SCC)ccc1
InChI:   InChI=1/C12H12N2OS2/c1-2-16-10-5-3-4-9(8-10)11(15)14-12-13-6-7-17-12/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)=46.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.373 g/mol  logS: -4.17485  SlogP: 3.5074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00596213  Sterimol/B1: 2.37538  Sterimol/B2: 2.37658  Sterimol/B3: 2.86943
  Sterimol/B4: 5.58129  Sterimol/L: 17.2005 
 
 Surface and Volume Properties
  Accessible surface: 481.088  Positive charged surface: 267.858  Negative charged surface: 213.23  Volume: 241.375
  Hydrophobic surface: 356.399  Hydrophilic surface: 124.689
 
 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.