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


PUBCHEM-ZINC00645306

 MMsINC code: MMs02719672
Type: Neutral
Formula: C16H17ClN2O4S
SMILES:   Clc1cc(C)c(OCC(=O)N)cc1S(=O)(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C16H17ClN2O4S/c1-10-3-5-12(6-4-10)19-24(21,22)15-8-14(23-9-16(18)20)11(2)7-13(15)17/h3-8,19H,9H2,1-2H3,(H2,18,20)

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)=57.6758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.841 g/mol  logS: -4.74434  SlogP: 2.62174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277386  Sterimol/B1: 2.8118  Sterimol/B2: 2.90669  Sterimol/B3: 6.5504
  Sterimol/B4: 8.83629  Sterimol/L: 12.7568 
 
 Surface and Volume Properties
  Accessible surface: 581.565  Positive charged surface: 320.785  Negative charged surface: 260.78  Volume: 315.5
  Hydrophobic surface: 393.918  Hydrophilic surface: 187.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.