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


COMGENEX-ZINC04527343

 MMsINC code: MMs01145361
Type: Neutral
Formula: C20H26N4O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CC)CCN1CCOCC1
InChI:   InChI=1/C20H26N4O3S/c1-2-16-3-5-17(6-4-16)19(26)24(9-8-23-10-12-27-13-11-23)15-18(25)22-20-21-7-14-28-20/h3-7,14H,2,8-13,15H2,1H3,(H,21,22,25)

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)=172.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -4.07133  SlogP: 2.11857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718661  Sterimol/B1: 3.18704  Sterimol/B2: 3.19775  Sterimol/B3: 4.1503
  Sterimol/B4: 10.8662  Sterimol/L: 17.5493 
 
 Surface and Volume Properties
  Accessible surface: 682.764  Positive charged surface: 480.712  Negative charged surface: 202.052  Volume: 378.875
  Hydrophobic surface: 555.377  Hydrophilic surface: 127.387
 
 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


MMs01145362
COMGENEX-ZINC04527343