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


CHEMBRIDGE-ZINC02182376

 MMsINC code: MMs00703786
Type: Neutral
Formula: C22H27ClN2O3S
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2CC(CCc2c1C(=O)NCCO)C(C)(C)C
InChI:   InChI=1/C22H27ClN2O3S/c1-22(2,3)14-6-9-16-17(12-14)29-21(18(16)20(28)24-10-11-26)25-19(27)13-4-7-15(23)8-5-13/h4-5,7-8,14,26H,6,9-12H2,1-3H3,(H,24,28)(H,25,27)/t14-/m0/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)=107.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.988 g/mol  logS: -7.14745  SlogP: 4.52684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050748  Sterimol/B1: 3.51115  Sterimol/B2: 4.17971  Sterimol/B3: 5.87379
  Sterimol/B4: 6.84371  Sterimol/L: 19.7943 
 
 Surface and Volume Properties
  Accessible surface: 709.306  Positive charged surface: 416.202  Negative charged surface: 293.104  Volume: 401.625
  Hydrophobic surface: 540.135  Hydrophilic surface: 169.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.