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


COMGENEX-ZINC05096665

 MMsINC code: MMs01174585
Type: Neutral
Formula: C18H24N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CC(C)(C)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C18H24N4O2S/c1-11-6-8-13(9-7-11)16-21-22-17(25-16)20-15(24)12(2)19-14(23)10-18(3,4)5/h6-9,12H,10H2,1-5H3,(H,19,23)(H,20,22,24)/t12-/m0/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)=86.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.482 g/mol  logS: -6.93933  SlogP: 3.39292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208668  Sterimol/B1: 3.51507  Sterimol/B2: 3.55325  Sterimol/B3: 3.63889
  Sterimol/B4: 5.09536  Sterimol/L: 21.8682 
 
 Surface and Volume Properties
  Accessible surface: 656.445  Positive charged surface: 389.117  Negative charged surface: 267.328  Volume: 348.25
  Hydrophobic surface: 465.964  Hydrophilic surface: 190.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.