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


ENAMINE-ZINC03205168

 MMsINC code: MMs01305616
Type: Neutral
Formula: C12H14ClNO6S
SMILES:   Clc1ccc(cc1S(=O)(=O)NC(C(C)C)C(O)=O)C(O)=O
InChI:   InChI=1/C12H14ClNO6S/c1-6(2)10(12(17)18)14-21(19,20)9-5-7(11(15)16)3-4-8(9)13/h3-6,10,14H,1-2H3,(H,15,16)(H,17,18)/t10-/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)=27.3393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.764 g/mol  logS: -2.65314  SlogP: 1.4257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242153  Sterimol/B1: 2.46375  Sterimol/B2: 4.16178  Sterimol/B3: 4.98107
  Sterimol/B4: 6.29156  Sterimol/L: 13.1158 
 
 Surface and Volume Properties
  Accessible surface: 488.767  Positive charged surface: 237.475  Negative charged surface: 251.292  Volume: 267.375
  Hydrophobic surface: 209.07  Hydrophilic surface: 279.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01305617
ENAMINE-ZINC03205168