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


COMGENEX-ZINC04805911

 MMsINC code: MMs01163259
Type: Neutral
Formula: C19H22N6O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1nc2c(nc1)cccc2)CCCN(C)C
InChI:   InChI=1/C19H22N6O2S/c1-24(2)9-5-10-25(13-17(26)23-19-20-8-11-28-19)18(27)16-12-21-14-6-3-4-7-15(14)22-16/h3-4,6-8,11-12H,5,9-10,13H2,1-2H3,(H,20,23,26)

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)=124.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.491 g/mol  logS: -2.4446  SlogP: 2.1189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071046  Sterimol/B1: 3.19684  Sterimol/B2: 4.31689  Sterimol/B3: 4.35325
  Sterimol/B4: 7.66282  Sterimol/L: 16.9884 
 
 Surface and Volume Properties
  Accessible surface: 655.12  Positive charged surface: 468.449  Negative charged surface: 186.671  Volume: 368.75
  Hydrophobic surface: 540.177  Hydrophilic surface: 114.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01163260
COMGENEX-ZINC04805911