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


COMGENEX-ZINC04796186

 MMsINC code: MMs01161802
Type: Neutral
Formula: C22H31N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)C(C)(C)C)CCC(C)C)C
InChI:   InChI=1/C22H31N3O2S/c1-15(2)11-12-25(14-19(26)24-21-23-13-16(3)28-21)20(27)17-7-9-18(10-8-17)22(4,5)6/h7-10,13,15H,11-12,14H2,1-6H3,(H,23,24,26)

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)=166.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -6.78521  SlogP: 4.87602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825196  Sterimol/B1: 2.04882  Sterimol/B2: 3.29498  Sterimol/B3: 3.83261
  Sterimol/B4: 13.2582  Sterimol/L: 16.635 
 
 Surface and Volume Properties
  Accessible surface: 714.618  Positive charged surface: 469.072  Negative charged surface: 245.546  Volume: 404.25
  Hydrophobic surface: 546.412  Hydrophilic surface: 168.206
 
 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.