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


COMGENEX-ZINC04574397

 MMsINC code: MMs01148817
Type: Neutral
Formula: C17H29N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCCCC)CCCCC)C
InChI:   InChI=1/C17H29N3O2S/c1-4-6-8-10-16(22)20(11-9-7-5-2)12-15(21)19-17-18-14(3)13-23-17/h13H,4-12H2,1-3H3,(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)=37.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.504 g/mol  logS: -4.75252  SlogP: 3.98912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556382  Sterimol/B1: 2.45102  Sterimol/B2: 3.24268  Sterimol/B3: 4.30081
  Sterimol/B4: 11.816  Sterimol/L: 18.3318 
 
 Surface and Volume Properties
  Accessible surface: 678.311  Positive charged surface: 477.965  Negative charged surface: 200.347  Volume: 347.125
  Hydrophobic surface: 535.133  Hydrophilic surface: 143.178
 
 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.