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


CHEMDIV-ZINC01902846

 MMsINC code: MMs00869289
Type: Ionized
Formula: C13H18NO5S-
SMILES:   S(=O)(=O)(NC(CCCC)C(=O)[O-])c1ccc(OC)cc1
InChI:   InChI=1/C13H19NO5S/c1-3-4-5-12(13(15)16)14-20(17,18)11-8-6-10(19-2)7-9-11/h6-9,12,14H,3-5H2,1-2H3,(H,15,16)/p-1/t12-/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)=29.8699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.355 g/mol  logS: -3.08895  SlogP: 0.2822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159654  Sterimol/B1: 2.55985  Sterimol/B2: 3.62513  Sterimol/B3: 3.8938
  Sterimol/B4: 8.82154  Sterimol/L: 14.0306 
 
 Surface and Volume Properties
  Accessible surface: 504.953  Positive charged surface: 303.447  Negative charged surface: 201.506  Volume: 270.375
  Hydrophobic surface: 326.814  Hydrophilic surface: 178.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00869288
CHEMDIV-ZINC01902846