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


PHARMEK-ZINC01900819

 MMsINC code: MMs02624184
Type: Neutral
Formula: C28H23Cl3N2O3S
SMILES:   Clc1ccc(N(S(=O)(=O)c2ccc(cc2)C)CC(O)Cn2c3c(cc(Cl)cc3)c3cc(Cl
)ccc23)cc1
InChI:   InChI=1/C28H23Cl3N2O3S/c1-18-2-10-24(11-3-18)37(35,36)33(22-8-4-19(29)5-9-22)17-23(34)16-32-27-12-6-20(30)14-25(27)26-15-21(31)7-13-28(26)32/h2-15,23,34H,16-17H2,1H3/t23-/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)=121.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.928 g/mol  logS: -9.42148  SlogP: 7.58592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707366  Sterimol/B1: 2.51115  Sterimol/B2: 4.71382  Sterimol/B3: 5.71891
  Sterimol/B4: 10.0467  Sterimol/L: 19.1339 
 
 Surface and Volume Properties
  Accessible surface: 804.42  Positive charged surface: 306.855  Negative charged surface: 486.563  Volume: 491.875
  Hydrophobic surface: 745.904  Hydrophilic surface: 58.516
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.