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


PUBCHEM-ZINC00979122

 MMsINC code: MMs02748099
Type: Neutral
Formula: C21H25ClN2O4S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCC2OCCC2)ccc1C
InChI:   InChI=1/C21H25ClN2O4S/c1-15-5-9-19(10-6-15)29(26,27)24(17-8-7-16(2)20(22)12-17)14-21(25)23-13-18-4-3-11-28-18/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,23,25)/t18-/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)=87.6597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.96 g/mol  logS: -5.35857  SlogP: 3.44734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678765  Sterimol/B1: 2.15038  Sterimol/B2: 3.08576  Sterimol/B3: 5.09903
  Sterimol/B4: 11.7998  Sterimol/L: 17.6624 
 
 Surface and Volume Properties
  Accessible surface: 712.586  Positive charged surface: 434.26  Negative charged surface: 278.326  Volume: 399.375
  Hydrophobic surface: 621.468  Hydrophilic surface: 91.118
 
 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.