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


COMGENEX-ZINC04878021

 MMsINC code: MMs01165601
Type: Neutral
Formula: C16H28N4O2S
SMILES:   s1cc(nc1NC(=O)CN(CCCCC)C(=O)NC(C)(C)C)C
InChI:   InChI=1/C16H28N4O2S/c1-6-7-8-9-20(15(22)19-16(3,4)5)10-13(21)18-14-17-12(2)11-23-14/h11H,6-10H2,1-5H3,(H,19,22)(H,17,18,21)

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)=34.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.492 g/mol  logS: -3.82058  SlogP: 3.39032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074098  Sterimol/B1: 2.24921  Sterimol/B2: 3.23018  Sterimol/B3: 4.17187
  Sterimol/B4: 10.7881  Sterimol/L: 17.2592 
 
 Surface and Volume Properties
  Accessible surface: 648.41  Positive charged surface: 445.69  Negative charged surface: 202.72  Volume: 342
  Hydrophobic surface: 491.886  Hydrophilic surface: 156.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.