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


ENAMINE-ZINC03205669

 MMsINC code: MMs01305850
Type: Neutral
Formula: C13H16ClNO6S
SMILES:   Clc1ccc(cc1S(=O)(=O)NC(C(CC)C)C(O)=O)C(O)=O
InChI:   InChI=1/C13H16ClNO6S/c1-3-7(2)11(13(18)19)15-22(20,21)10-6-8(12(16)17)4-5-9(10)14/h4-7,11,15H,3H2,1-2H3,(H,16,17)(H,18,19)/t7-,11-/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)=34.0607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.791 g/mol  logS: -3.16836  SlogP: 1.8158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135806  Sterimol/B1: 2.78126  Sterimol/B2: 4.00675  Sterimol/B3: 4.46067
  Sterimol/B4: 6.68346  Sterimol/L: 14.059 
 
 Surface and Volume Properties
  Accessible surface: 518.848  Positive charged surface: 273.312  Negative charged surface: 245.536  Volume: 284
  Hydrophobic surface: 266.321  Hydrophilic surface: 252.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01305851
ENAMINE-ZINC03205669