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


PUBCHEM-ZINC03676006

 MMsINC code: MMs03038483
Type: Neutral
Formula: C19H19ClN2O3S
SMILES:   Clc1ccc(cc1)-c1[nH]c2c(cc(S(=O)(=O)N(CC)CC)cc2)c1C=O
InChI:   InChI=1/C19H19ClN2O3S/c1-3-22(4-2)26(24,25)15-9-10-18-16(11-15)17(12-23)19(21-18)13-5-7-14(20)8-6-13/h5-12,21H,3-4H2,1-2H3

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)=55.6006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.891 g/mol  logS: -5.37834  SlogP: 4.3313  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0665283  Sterimol/B1: 2.31089  Sterimol/B2: 2.50388  Sterimol/B3: 5.4836
  Sterimol/B4: 6.72846  Sterimol/L: 19.0827 
 
 Surface and Volume Properties
  Accessible surface: 610.572  Positive charged surface: 315.995  Negative charged surface: 290.246  Volume: 348.125
  Hydrophobic surface: 451.551  Hydrophilic surface: 159.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.