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


ASINEX-ZINC04912824

 MMsINC code: MMs00404143
Type: Neutral
Formula: C17H24N4O3S
SMILES:   S(=O)(=O)(N(CC(=O)NCCCn1ccnc1)c1ccccc1CC)C
InChI:   InChI=1/C17H24N4O3S/c1-3-15-7-4-5-8-16(15)21(25(2,23)24)13-17(22)19-9-6-11-20-12-10-18-14-20/h4-5,7-8,10,12,14H,3,6,9,11,13H2,1-2H3,(H,19,22)

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)=77.6502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.47 g/mol  logS: -2.64104  SlogP: 1.68437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903104  Sterimol/B1: 2.25314  Sterimol/B2: 4.72369  Sterimol/B3: 6.36311
  Sterimol/B4: 6.44138  Sterimol/L: 17.7639 
 
 Surface and Volume Properties
  Accessible surface: 629.571  Positive charged surface: 420.755  Negative charged surface: 208.816  Volume: 343.875
  Hydrophobic surface: 487.382  Hydrophilic surface: 142.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.