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


PUBCHEM-ZINC05976062

 MMsINC code: MMs03471525
Type: Neutral
Formula: C14H17ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)NCC=C)cc1
InChI:   InChI=1/C14H17ClN2O3S/c1-2-9-16-14(18)13-4-3-10-17(13)21(19,20)12-7-5-11(15)6-8-12/h2,5-8,13H,1,3-4,9-10H2,(H,16,18)/t13-/m0/s1

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)=46.5691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.82 g/mol  logS: -3.25391  SlogP: 1.7953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104989  Sterimol/B1: 3.27677  Sterimol/B2: 3.74833  Sterimol/B3: 4.5189
  Sterimol/B4: 7.48556  Sterimol/L: 15.3295 
 
 Surface and Volume Properties
  Accessible surface: 547.954  Positive charged surface: 293.031  Negative charged surface: 254.923  Volume: 287.75
  Hydrophobic surface: 415.797  Hydrophilic surface: 132.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.