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


CHEMDIV-ZINC00207207

 MMsINC code: MMs00839790
Type: Neutral
Formula: C16H18ClNO3S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)ccc1O
InChI:   InChI=1/C16H18ClNO3S/c1-16(2,3)11-4-7-13(8-5-11)22(20,21)18-12-6-9-15(19)14(17)10-12/h4-10,18-19H,1-3H3

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)=61.6674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.843 g/mol  logS: -5.43864  SlogP: 4.1439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128109  Sterimol/B1: 2.54675  Sterimol/B2: 4.53809  Sterimol/B3: 4.92425
  Sterimol/B4: 6.22013  Sterimol/L: 14.4406 
 
 Surface and Volume Properties
  Accessible surface: 548.902  Positive charged surface: 285.888  Negative charged surface: 263.015  Volume: 302.5
  Hydrophobic surface: 369.251  Hydrophilic surface: 179.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.