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


CHEMDIV-ZINC02493587

 MMsINC code: MMs00881455
Type: Neutral
Formula: C24H26N4O5S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NCCCC(=O)Nc1cc3OCCOc3cc1)C2=O
InChI:   InChI=1/C24H26N4O5S/c29-20(27-15-7-8-17-18(12-15)33-11-10-32-17)6-3-9-25-21(30)13-28-14-26-23-22(24(28)31)16-4-1-2-5-19(16)34-23/h7-8,12,14H,1-6,9-11,13H2,(H,25,30)(H,27,29)

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)=81.7557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.561 g/mol  logS: -5.53785  SlogP: 3.04874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174639  Sterimol/B1: 3.18331  Sterimol/B2: 3.74393  Sterimol/B3: 4.25246
  Sterimol/B4: 5.95839  Sterimol/L: 25.7975 
 
 Surface and Volume Properties
  Accessible surface: 789.985  Positive charged surface: 567.395  Negative charged surface: 222.59  Volume: 436.375
  Hydrophobic surface: 618.107  Hydrophilic surface: 171.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.