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


ENAMINE-ZINC03195645

 MMsINC code: MMs01302812
Type: Neutral
Formula: C22H23ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)NC2c3c4c(cccc4ccc3)C2NC(C)(C)C)cc1
InChI:   InChI=1/C22H23ClN2O2S/c1-22(2,3)24-20-17-8-4-6-14-7-5-9-18(19(14)17)21(20)25-28(26,27)16-12-10-15(23)11-13-16/h4-13,20-21,24-25H,1-3H3/t20-,21+/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)=113.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.957 g/mol  logS: -6.4739  SlogP: 5.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145678  Sterimol/B1: 2.21168  Sterimol/B2: 3.5928  Sterimol/B3: 5.48913
  Sterimol/B4: 8.44961  Sterimol/L: 15.6987 
 
 Surface and Volume Properties
  Accessible surface: 605.046  Positive charged surface: 282.552  Negative charged surface: 310.585  Volume: 376.25
  Hydrophobic surface: 501.628  Hydrophilic surface: 103.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01302813
ENAMINE-ZINC03195645