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


COMGENEX-ZINC06834539

 MMsINC code: MMs01213607
Type: Neutral
Formula: C22H26N2O4S
SMILES:   s1cc(cc1)C1NC(=O)N(CC)C(COc2cc(C)c(cc2)C)=C1C(OCC)=O
InChI:   InChI=1/C22H26N2O4S/c1-5-24-18(12-28-17-8-7-14(3)15(4)11-17)19(21(25)27-6-2)20(23-22(24)26)16-9-10-29-13-16/h7-11,13,20H,5-6,12H2,1-4H3,(H,23,26)/t20-/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)=67.1423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -5.50494  SlogP: 4.44284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779005  Sterimol/B1: 2.43695  Sterimol/B2: 3.34869  Sterimol/B3: 4.07402
  Sterimol/B4: 10.3055  Sterimol/L: 17.162 
 
 Surface and Volume Properties
  Accessible surface: 677.43  Positive charged surface: 395.046  Negative charged surface: 282.385  Volume: 395.5
  Hydrophobic surface: 548.479  Hydrophilic surface: 128.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.