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


IBS-ZINC00550660

 MMsINC code: MMs01753976
Type: Neutral
Formula: C14H13ClN2O2S2
SMILES:   Clc1ccc(cc1)C1=NN(S(=O)(=O)C)C(C1)c1sccc1
InChI:   InChI=1/C14H13ClN2O2S2/c1-21(18,19)17-13(14-3-2-8-20-14)9-12(16-17)10-4-6-11(15)7-5-10/h2-8,13H,9H2,1H3/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)=95.9298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.855 g/mol  logS: -3.93857  SlogP: 3.6077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106504  Sterimol/B1: 2.733  Sterimol/B2: 3.40261  Sterimol/B3: 4.35914
  Sterimol/B4: 6.76075  Sterimol/L: 15.2686 
 
 Surface and Volume Properties
  Accessible surface: 528.236  Positive charged surface: 229.626  Negative charged surface: 298.609  Volume: 283.875
  Hydrophobic surface: 448.423  Hydrophilic surface: 79.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.