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


ENAMINE-ZINC02633040

 MMsINC code: MMs01263600
Type: Neutral
Formula: C12H14ClNO5S
SMILES:   Clc1ccc(cc1S(=O)(=O)NCC1OCCC1)C(O)=O
InChI:   InChI=1/C12H14ClNO5S/c13-10-4-3-8(12(15)16)6-11(10)20(17,18)14-7-9-2-1-5-19-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)/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)=54.8247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.765 g/mol  logS: -2.62157  SlogP: 1.4955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566251  Sterimol/B1: 2.96235  Sterimol/B2: 3.2976  Sterimol/B3: 4.07947
  Sterimol/B4: 6.10273  Sterimol/L: 15.6319 
 
 Surface and Volume Properties
  Accessible surface: 494.789  Positive charged surface: 277.084  Negative charged surface: 217.706  Volume: 255.375
  Hydrophobic surface: 308.48  Hydrophilic surface: 186.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01263601
ENAMINE-ZINC02633040