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


ENAMINE-ZINC03886248

 MMsINC code: MMs01527768
Type: Neutral
Formula: C10H12Cl2N2O2S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)N1CCNCC1
InChI:   InChI=1/C10H12Cl2N2O2S/c11-8-1-2-9(12)10(7-8)17(15,16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2

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)=49.1589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.19 g/mol  logS: -2.6828  SlogP: 1.5873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115614  Sterimol/B1: 2.42814  Sterimol/B2: 4.14828  Sterimol/B3: 4.61358
  Sterimol/B4: 4.84434  Sterimol/L: 12.5899 
 
 Surface and Volume Properties
  Accessible surface: 444  Positive charged surface: 230.514  Negative charged surface: 213.486  Volume: 233.75
  Hydrophobic surface: 364.255  Hydrophilic surface: 79.745
 
 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


MMs01527769
ENAMINE-ZINC03886248