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


COMGENEX-ZINC04380693

 MMsINC code: MMs01135406
Type: Neutral
Formula: C16H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CCCCC1)C(=O)CCC
InChI:   InChI=1/C16H25N3O2S/c1-2-6-15(21)19(11-13-7-4-3-5-8-13)12-14(20)18-16-17-9-10-22-16/h9-10,13H,2-8,11-12H2,1H3,(H,17,18,20)

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)=49.9294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -4.02364  SlogP: 3.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115408  Sterimol/B1: 2.51829  Sterimol/B2: 3.50103  Sterimol/B3: 4.31565
  Sterimol/B4: 10.0413  Sterimol/L: 15.3864 
 
 Surface and Volume Properties
  Accessible surface: 590.288  Positive charged surface: 422.973  Negative charged surface: 167.315  Volume: 317.125
  Hydrophobic surface: 476.852  Hydrophilic surface: 113.436
 
 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.