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


ENAMINE-ZINC01284150

 MMsINC code: MMs01239546
Type: Neutral
Formula: C13H14N2OS
SMILES:   s1ccnc1NC(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C13H14N2OS/c1-9(2)10-3-5-11(6-4-10)12(16)15-13-14-7-8-17-13/h3-9H,1-2H3,(H,14,15,16)

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)=51.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -4.3306  SlogP: 3.5188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387398  Sterimol/B1: 2.37386  Sterimol/B2: 2.72335  Sterimol/B3: 4.71464
  Sterimol/B4: 4.87408  Sterimol/L: 15.7677 
 
 Surface and Volume Properties
  Accessible surface: 466.256  Positive charged surface: 277.291  Negative charged surface: 188.965  Volume: 237.125
  Hydrophobic surface: 359.424  Hydrophilic surface: 106.832
 
 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.