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


ENAMINE-ZINC06852859

 MMsINC code: MMs01707053
Type: Neutral
Formula: C15H21ClN3O3S+
SMILES:   Clc1cc(S(=O)(=O)N2CC[NH+](CC2)CC(=O)NCC=C)ccc1
InChI:   InChI=1/C15H20ClN3O3S/c1-2-6-17-15(20)12-18-7-9-19(10-8-18)23(21,22)14-5-3-4-13(16)11-14/h2-5,11H,1,6-10,12H2,(H,17,20)/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)=54.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.87 g/mol  logS: -2.72387  SlogP: -0.4686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271711  Sterimol/B1: 3.19134  Sterimol/B2: 4.89316  Sterimol/B3: 5.168
  Sterimol/B4: 6.24725  Sterimol/L: 13.6217 
 
 Surface and Volume Properties
  Accessible surface: 535.268  Positive charged surface: 312.052  Negative charged surface: 223.216  Volume: 324.375
  Hydrophobic surface: 354.923  Hydrophilic surface: 180.345
 
 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


MMs01707054
ENAMINE-ZINC06852859