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


COMGENEX-ZINC04562408

 MMsINC code: MMs01146835
Type: Neutral
Formula: C22H30N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CCC1CCCC1)C(C)C)-c1cc(ccc1)C
InChI:   InChI=1/C22H30N4O2S/c1-14(2)19(23-18(27)12-11-16-8-4-5-9-16)20(28)24-22-26-25-21(29-22)17-10-6-7-15(3)13-17/h6-7,10,13-14,16,19H,4-5,8-9,11-12H2,1-3H3,(H,23,27)(H,24,26,28)/t19-/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)=84.5214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.574 g/mol  logS: -8.27127  SlogP: 4.56322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302766  Sterimol/B1: 2.29587  Sterimol/B2: 2.48073  Sterimol/B3: 4.81886
  Sterimol/B4: 8.3591  Sterimol/L: 23.0205 
 
 Surface and Volume Properties
  Accessible surface: 732.956  Positive charged surface: 473.888  Negative charged surface: 259.069  Volume: 408.125
  Hydrophobic surface: 585.683  Hydrophilic surface: 147.273
 
 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.