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


IFLAB-ZINC05146793

 MMsINC code: MMs02072684
Type: Neutral
Formula: C21H26N4O3S
SMILES:   S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)NCCCN1CCOCC1
InChI:   InChI=1/C21H26N4O3S/c1-27-18-5-3-16(4-6-18)19-14-25-17(15-29-21(25)23-19)13-20(26)22-7-2-8-24-9-11-28-12-10-24/h3-6,14-15H,2,7-13H2,1H3,(H,22,26)

Download   format file 
Drug Similarity  |  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)=102.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.53 g/mol  logS: -4.28869  SlogP: 2.6914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295817  Sterimol/B1: 2.27801  Sterimol/B2: 2.99205  Sterimol/B3: 3.86144
  Sterimol/B4: 11.5263  Sterimol/L: 20.0596 
 
 Surface and Volume Properties
  Accessible surface: 733.981  Positive charged surface: 524.768  Negative charged surface: 209.212  Volume: 396
  Hydrophobic surface: 628.826  Hydrophilic surface: 105.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02072685
IFLAB-ZINC05146793