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


ASINEX-ZINC01415011

 MMsINC code: MMs00253850
Type: Neutral
Formula: C13H14N2O2S
SMILES:   s1cc(nc1CC(=O)N(C)C)-c1ccc(O)cc1
InChI:   InChI=1/C13H14N2O2S/c1-15(2)13(17)7-12-14-11(8-18-12)9-3-5-10(16)6-4-9/h3-6,8,16H,7H2,1-2H3

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)=49.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -2.22117  SlogP: 2.14637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579667  Sterimol/B1: 2.32757  Sterimol/B2: 3.47365  Sterimol/B3: 4.64953
  Sterimol/B4: 5.70715  Sterimol/L: 15.5202 
 
 Surface and Volume Properties
  Accessible surface: 494.039  Positive charged surface: 319.026  Negative charged surface: 175.012  Volume: 244.5
  Hydrophobic surface: 407.81  Hydrophilic surface: 86.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.