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


CHEMBLOCK-ZINC00041479

MMsINC code: MMs00488086

Type: Neutral
Formula: C14H16N2OS
SMILES:   s1ccnc1NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C14H16N2OS/c1-14(2,3)11-6-4-10(5-7-11)12(17)16-13-15-8-9-18-13/h4-9H,1-3H3,(H,15,16,17)

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)=67.8374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -4.84582  SlogP: 3.6929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373691  Sterimol/B1: 2.3752  Sterimol/B2: 3.51544  Sterimol/B3: 4.11411
  Sterimol/B4: 4.87403  Sterimol/L: 15.8699 
 
 Surface and Volume Properties
  Accessible surface: 482.786  Positive charged surface: 285.611  Negative charged surface: 197.176  Volume: 254.375
  Hydrophobic surface: 362.058  Hydrophilic surface: 120.728
 
 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.