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


COMGENEX-ZINC04782362

 MMsINC code: MMs01160774
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S1CC(N(C(=O)C)C1c1cc(OC)c(OC)cc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H26N2O4S/c1-14(16-8-6-5-7-9-16)23-21(26)18-13-29-22(24(18)15(2)25)17-10-11-19(27-3)20(12-17)28-4/h5-12,14,18,22H,13H2,1-4H3,(H,23,26)/t14-,18+,22-/m1/s1

Download   format file 
Drug Similarity  |  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)=117.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -4.82227  SlogP: 3.7347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136329  Sterimol/B1: 1.969  Sterimol/B2: 6.0948  Sterimol/B3: 6.28773
  Sterimol/B4: 7.65004  Sterimol/L: 18.0928 
 
 Surface and Volume Properties
  Accessible surface: 684.491  Positive charged surface: 468.128  Negative charged surface: 216.363  Volume: 394.625
  Hydrophobic surface: 568.744  Hydrophilic surface: 115.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.