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


ENAMINE-ZINC06551198

 MMsINC code: MMs01671543
Type: Neutral
Formula: C18H16N4O2S
SMILES:   s1cc(nc1)-c1nc2c(n1C(C(=O)NCc1occc1)C)cccc2
InChI:   InChI=1/C18H16N4O2S/c1-12(18(23)19-9-13-5-4-8-24-13)22-16-7-3-2-6-14(16)21-17(22)15-10-25-11-20-15/h2-8,10-12H,9H2,1H3,(H,19,23)/t12-/m0/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)=55.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -5.24193  SlogP: 3.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746447  Sterimol/B1: 2.23429  Sterimol/B2: 5.61113  Sterimol/B3: 5.635
  Sterimol/B4: 7.5545  Sterimol/L: 15.6192 
 
 Surface and Volume Properties
  Accessible surface: 600.872  Positive charged surface: 324.756  Negative charged surface: 276.116  Volume: 323.5
  Hydrophobic surface: 472.556  Hydrophilic surface: 128.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.