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


ENAMINE-ZINC05210549

 MMsINC code: MMs01597114
Type: Neutral
Formula: C19H16N4O2S
SMILES:   S(C(C(=O)Nc1ccc(cc1)C#N)C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C19H16N4O2S/c1-12-3-7-15(8-4-12)18-22-23-19(25-18)26-13(2)17(24)21-16-9-5-14(11-20)6-10-16/h3-10,13H,1-2H3,(H,21,24)/t13-/m1/s1

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)=87.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.429 g/mol  logS: -8.12354  SlogP: 4.036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120851  Sterimol/B1: 2.37543  Sterimol/B2: 3.6721  Sterimol/B3: 3.96414
  Sterimol/B4: 4.44904  Sterimol/L: 23.1158 
 
 Surface and Volume Properties
  Accessible surface: 649.672  Positive charged surface: 332.817  Negative charged surface: 316.854  Volume: 337.125
  Hydrophobic surface: 421.389  Hydrophilic surface: 228.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.