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


ENAMINE-ZINC03618410

 MMsINC code: MMs01525530
Type: Neutral
Formula: C22H19ClN2O6S
SMILES:   Clc1ccc(cc1S(=O)(=O)N)C(OC(C(=O)Nc1cc(OC)ccc1)c1ccccc1)=O
InChI:   InChI=1/C22H19ClN2O6S/c1-30-17-9-5-8-16(13-17)25-21(26)20(14-6-3-2-4-7-14)31-22(27)15-10-11-18(23)19(12-15)32(24,28)29/h2-13,20H,1H3,(H,25,26)(H2,24,28,29)/t20-/m0/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)=90.6909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.921 g/mol  logS: -6.54222  SlogP: 3.6283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575062  Sterimol/B1: 3.93129  Sterimol/B2: 4.11073  Sterimol/B3: 4.22694
  Sterimol/B4: 8.48088  Sterimol/L: 20.8649 
 
 Surface and Volume Properties
  Accessible surface: 732.394  Positive charged surface: 381.717  Negative charged surface: 350.677  Volume: 404.875
  Hydrophobic surface: 543.053  Hydrophilic surface: 189.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01525531
ENAMINE-ZINC03618410