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


COMGENEX-ZINC04606770

 MMsINC code: MMs01151637
Type: Neutral
Formula: C20H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CC)C1CCCCC1
InChI:   InChI=1/C20H25N3O2S/c1-2-15-8-10-16(11-9-15)19(25)23(17-6-4-3-5-7-17)14-18(24)22-20-21-12-13-26-20/h8-13,17H,2-7,14H2,1H3,(H,21,22,24)

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)=286.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -5.3531  SlogP: 4.11907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184226  Sterimol/B1: 2.86218  Sterimol/B2: 4.17572  Sterimol/B3: 5.27845
  Sterimol/B4: 8.22565  Sterimol/L: 16.6753 
 
 Surface and Volume Properties
  Accessible surface: 612.955  Positive charged surface: 404.872  Negative charged surface: 208.083  Volume: 353.875
  Hydrophobic surface: 495.078  Hydrophilic surface: 117.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.