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


PUBCHEM-ZINC03795329

 MMsINC code: MMs03076395
Type: Ionized
Formula: C21H23ClNO4S-
SMILES:   Clc1ccc(S(=O)(=O)NCC2(CCCC2)Cc2ccc(cc2)CC(=O)[O-])cc1
InChI:   InChI=1/C21H24ClNO4S/c22-18-7-9-19(10-8-18)28(26,27)23-15-21(11-1-2-12-21)14-17-5-3-16(4-6-17)13-20(24)25/h3-10,23H,1-2,11-15H2,(H,24,25)/p-1

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)=44.2418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.937 g/mol  logS: -5.61155  SlogP: 2.71374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177603  Sterimol/B1: 2.66653  Sterimol/B2: 4.83235  Sterimol/B3: 5.79046
  Sterimol/B4: 6.2162  Sterimol/L: 16.6772 
 
 Surface and Volume Properties
  Accessible surface: 626.336  Positive charged surface: 314.871  Negative charged surface: 311.465  Volume: 382.875
  Hydrophobic surface: 479.227  Hydrophilic surface: 147.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs03076394
PUBCHEM-ZINC03795329