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


ASINEX-ZINC00676412

 MMsINC code: MMs00148103
Type: Neutral
Formula: C18H18N4O2S
SMILES:   S(CC(=O)Nc1ccccc1)c1nnc(n1CC)-c1ccc(O)cc1
InChI:   InChI=1/C18H18N4O2S/c1-2-22-17(13-8-10-15(23)11-9-13)20-21-18(22)25-12-16(24)19-14-6-4-3-5-7-14/h3-11,23H,2,12H2,1H3,(H,19,24)

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)=89.4711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.434 g/mol  logS: -6.14788  SlogP: 3.6678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00993658  Sterimol/B1: 2.24776  Sterimol/B2: 2.47636  Sterimol/B3: 3.3711
  Sterimol/B4: 6.87739  Sterimol/L: 21.026 
 
 Surface and Volume Properties
  Accessible surface: 610.23  Positive charged surface: 354.195  Negative charged surface: 256.036  Volume: 328.375
  Hydrophobic surface: 431.846  Hydrophilic surface: 178.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.