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


COMGENEX-ZINC04425502

 MMsINC code: MMs01139323
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCCC1)CCCCC
InChI:   InChI=1/C17H27N3O2S/c1-2-3-7-11-20(16(22)14-8-5-4-6-9-14)13-15(21)19-17-18-10-12-23-17/h10,12,14H,2-9,11,13H2,1H3,(H,18,19,21)

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)=52.7129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -4.53886  SlogP: 3.6807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717871  Sterimol/B1: 3.34174  Sterimol/B2: 3.37794  Sterimol/B3: 6.14092
  Sterimol/B4: 7.21726  Sterimol/L: 15.852 
 
 Surface and Volume Properties
  Accessible surface: 620.967  Positive charged surface: 448.406  Negative charged surface: 172.561  Volume: 335.625
  Hydrophobic surface: 513.497  Hydrophilic surface: 107.47
 
 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.