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


ASINEX-ZINC04322809

 MMsINC code: MMs00325996
Type: Neutral
Formula: C11H17ClN2O2S
SMILES:   Clc1ccc(S(=O)(=O)NCCCN(C)C)cc1
InChI:   InChI=1/C11H17ClN2O2S/c1-14(2)9-3-8-13-17(15,16)11-6-4-10(12)5-7-11/h4-7,13H,3,8-9H2,1-2H3

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)=12.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.788 g/mol  logS: -2.05681  SlogP: 1.57  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071169  Sterimol/B1: 3.02526  Sterimol/B2: 3.23782  Sterimol/B3: 4.267
  Sterimol/B4: 6.53393  Sterimol/L: 15 
 
 Surface and Volume Properties
  Accessible surface: 502.276  Positive charged surface: 308.483  Negative charged surface: 193.793  Volume: 250.5
  Hydrophobic surface: 417.1  Hydrophilic surface: 85.176
 
 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


MMs00325997
ASINEX-ZINC04322809