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


PUBCHEM-ZINC00638519

 MMsINC code: MMs02717499
Type: Neutral
Formula: C21H25ClN2O4S
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)NC(C)c1ccccc1OC
InChI:   InChI=1/C21H25ClN2O4S/c1-15(17-8-4-5-9-19(17)28-2)23-21(25)16-10-11-18(22)20(14-16)29(26,27)24-12-6-3-7-13-24/h4-5,8-11,14-15H,3,6-7,12-13H2,1-2H3,(H,23,25)/t15-/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)=74.6845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.96 g/mol  logS: -5.0785  SlogP: 4.1097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694011  Sterimol/B1: 2.23836  Sterimol/B2: 4.8712  Sterimol/B3: 5.32647
  Sterimol/B4: 6.57919  Sterimol/L: 18.7702 
 
 Surface and Volume Properties
  Accessible surface: 681.911  Positive charged surface: 415.325  Negative charged surface: 266.586  Volume: 392.5
  Hydrophobic surface: 578.36  Hydrophilic surface: 103.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.