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


IFLAB-ZINC04387742

 MMsINC code: MMs02050977
Type: Ionized
Formula: C17H16ClN2O5S-
SMILES:   Clc1ccc(cc1)CC(NS(=O)(=O)c1ccc(NC(=O)C)cc1)C(=O)[O-]
InChI:   InChI=1/C17H17ClN2O5S/c1-11(21)19-14-6-8-15(9-7-14)26(24,25)20-16(17(22)23)10-12-2-4-13(18)5-3-12/h2-9,16,20H,10H2,1H3,(H,19,21)(H,22,23)/p-1/t16-/m1/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)=39.2531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.843 g/mol  logS: -4.25226  SlogP: 0.93787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140234  Sterimol/B1: 3.82429  Sterimol/B2: 4.01276  Sterimol/B3: 5.08566
  Sterimol/B4: 5.4516  Sterimol/L: 15.6047 
 
 Surface and Volume Properties
  Accessible surface: 542.814  Positive charged surface: 248.778  Negative charged surface: 294.036  Volume: 335.5
  Hydrophobic surface: 351.294  Hydrophilic surface: 191.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs02050976
IFLAB-ZINC04387742