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


ENAMINE-ZINC03420657

 MMsINC code: MMs01431746
Type: Neutral
Formula: C18H22ClN2O3S+
SMILES:   Clc1ccc(S(=O)(=O)CC[NH+]2CCN(CC2)c2ccccc2O)cc1
InChI:   InChI=1/C18H21ClN2O3S/c19-15-5-7-16(8-6-15)25(23,24)14-13-20-9-11-21(12-10-20)17-3-1-2-4-18(17)22/h1-8,22H,9-14H2/p+1

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)=96.4653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.904 g/mol  logS: -3.642  SlogP: 1.2244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550076  Sterimol/B1: 2.42928  Sterimol/B2: 3.69442  Sterimol/B3: 4.19524
  Sterimol/B4: 6.23637  Sterimol/L: 20.1181 
 
 Surface and Volume Properties
  Accessible surface: 627.681  Positive charged surface: 366.046  Negative charged surface: 261.635  Volume: 350.25
  Hydrophobic surface: 505.875  Hydrophilic surface: 121.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01431747
ENAMINE-ZINC03420657