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


COMGENEX-ZINC04709379

 MMsINC code: MMs01153698
Type: Neutral
Formula: C21H34N2O3S
SMILES:   s1cc(nc1CN(C(=O)CC(CC(C)(C)C)C)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C21H34N2O3S/c1-15(12-21(2,3)4)11-19(24)23(16-9-7-6-8-10-16)13-18-22-17(14-27-18)20(25)26-5/h14-16H,6-13H2,1-5H3/t15-/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)=115.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.58 g/mol  logS: -5.43271  SlogP: 5.3198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985214  Sterimol/B1: 2.54296  Sterimol/B2: 5.51181  Sterimol/B3: 5.97217
  Sterimol/B4: 6.74992  Sterimol/L: 17.7589 
 
 Surface and Volume Properties
  Accessible surface: 681.943  Positive charged surface: 489.729  Negative charged surface: 192.214  Volume: 396.25
  Hydrophobic surface: 550.711  Hydrophilic surface: 131.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.