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


CHEMDIV-ZINC05247210

 MMsINC code: MMs00995582
Type: Neutral
Formula: C13H18Cl2N2O2S
SMILES:   Clc1cc(S(=O)(=O)NC2CCCN(C2)CC)ccc1Cl
InChI:   InChI=1/C13H18Cl2N2O2S/c1-2-17-7-3-4-10(9-17)16-20(18,19)11-5-6-12(14)13(15)8-11/h5-6,8,10,16H,2-4,7,9H2,1H3/t10-/m1/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)=21.9944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.271 g/mol  logS: -3.46892  SlogP: 2.756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992728  Sterimol/B1: 3.45137  Sterimol/B2: 3.88248  Sterimol/B3: 4.21181
  Sterimol/B4: 5.78429  Sterimol/L: 15.2505 
 
 Surface and Volume Properties
  Accessible surface: 526.059  Positive charged surface: 274.263  Negative charged surface: 251.796  Volume: 288.125
  Hydrophobic surface: 422.023  Hydrophilic surface: 104.036
 
 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


MMs00995583
CHEMDIV-ZINC05247210