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


COMGENEX-ZINC04460054

 MMsINC code: MMs01140611
Type: Neutral
Formula: C17H22N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CC)C(CC)C)-c1ccccc1
InChI:   InChI=1/C17H22N4O2S/c1-4-11(3)14(18-13(22)5-2)15(23)19-17-21-20-16(24-17)12-9-7-6-8-10-12/h6-11,14H,4-5H2,1-3H3,(H,18,22)(H,19,21,23)/t11-,14-/m1/s1

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)=83.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.455 g/mol  logS: -5.83851  SlogP: 3.0845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545825  Sterimol/B1: 2.55988  Sterimol/B2: 3.42772  Sterimol/B3: 5.24972
  Sterimol/B4: 5.66453  Sterimol/L: 19.4302 
 
 Surface and Volume Properties
  Accessible surface: 602.816  Positive charged surface: 358.471  Negative charged surface: 244.345  Volume: 328
  Hydrophobic surface: 442.968  Hydrophilic surface: 159.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.