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


ENAMINE-ZINC02637979

 MMsINC code: MMs01266932
Type: Ionized
Formula: C12H12ClNO6S2-2
SMILES:   Clc1ccc(cc1S(=O)(=O)NC(CCSC)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C12H14ClNO6S2/c1-21-5-4-9(12(17)18)14-22(19,20)10-6-7(11(15)16)2-3-8(10)13/h2-3,6,9,14H,4-5H2,1H3,(H,15,16)(H,17,18)/p-2/t9-/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)=32.9055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.814 g/mol  logS: -3.63694  SlogP: -1.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137769  Sterimol/B1: 4.02004  Sterimol/B2: 4.395  Sterimol/B3: 5.10725
  Sterimol/B4: 6.26108  Sterimol/L: 14.6019 
 
 Surface and Volume Properties
  Accessible surface: 534.259  Positive charged surface: 199.542  Negative charged surface: 334.717  Volume: 285.75
  Hydrophobic surface: 274.678  Hydrophilic surface: 259.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs01266931
ENAMINE-ZINC02637979