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


COMGENEX-ZINC04559824

 MMsINC code: MMs01145978
Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   ClCC(=O)N(CC(=O)N1CCc2sccc2C1c1ccccc1C)CCOC
InChI:   InChI=1/C21H25ClN2O3S/c1-15-5-3-4-6-16(15)21-17-8-12-28-18(17)7-9-24(21)20(26)14-23(10-11-27-2)19(25)13-22/h3-6,8,12,21H,7,9-11,13-14H2,1-2H3/t21-/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)=141.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -4.63188  SlogP: 3.33989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.206492  Sterimol/B1: 3.32769  Sterimol/B2: 3.53021  Sterimol/B3: 6.67271
  Sterimol/B4: 8.2817  Sterimol/L: 16.2386 
 
 Surface and Volume Properties
  Accessible surface: 658.006  Positive charged surface: 412.703  Negative charged surface: 245.304  Volume: 391.125
  Hydrophobic surface: 559.385  Hydrophilic surface: 98.621
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.