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


COMGENEX-ZINC00326822

 MMsINC code: MMs01123443
Type: Neutral
Formula: C16H23N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)C1CCCC1)CC1CC1)C
InChI:   InChI=1/C16H23N3O2S/c1-11-8-17-16(22-11)18-14(20)10-19(9-12-6-7-12)15(21)13-4-2-3-5-13/h8,12-13H,2-7,9-10H2,1H3,(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)=63.0828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.445 g/mol  logS: -3.40632  SlogP: 2.81882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949646  Sterimol/B1: 3.43988  Sterimol/B2: 3.83593  Sterimol/B3: 6.15219
  Sterimol/B4: 6.1876  Sterimol/L: 15.801 
 
 Surface and Volume Properties
  Accessible surface: 602.639  Positive charged surface: 417.294  Negative charged surface: 185.345  Volume: 313.125
  Hydrophobic surface: 486.378  Hydrophilic surface: 116.261
 
 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.