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


ENAMINE-ZINC00265765

 MMsINC code: MMs01227879
Type: Ionized
Formula: C13H15ClNO4S-
SMILES:   Clc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)[O-])cc1C
InChI:   InChI=1/C13H16ClNO4S/c1-8-7-12(9(2)6-10(8)14)20(18,19)15-5-3-4-11(15)13(16)17/h6-7,11H,3-5H2,1-2H3,(H,16,17)/p-1/t11-/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)=50.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.785 g/mol  logS: -3.16234  SlogP: 0.85984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148282  Sterimol/B1: 2.7499  Sterimol/B2: 3.71339  Sterimol/B3: 4.04379
  Sterimol/B4: 6.90773  Sterimol/L: 13.2622 
 
 Surface and Volume Properties
  Accessible surface: 484.446  Positive charged surface: 243.349  Negative charged surface: 241.097  Volume: 268.5
  Hydrophobic surface: 378.632  Hydrophilic surface: 105.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs01227878
ENAMINE-ZINC00265765