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


ENAMINE-ZINC04204344

 MMsINC code: MMs01533317
Type: Neutral
Formula: C14H19NO4S
SMILES:   S(=O)(=O)(NCC(O)=O)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C14H19NO4S/c16-14(17)10-15-20(18,19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-9,11,15H,1-5,10H2,(H,16,17)

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)=20.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -4.16668  SlogP: 2.0972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776614  Sterimol/B1: 2.37436  Sterimol/B2: 3.30865  Sterimol/B3: 4.84292
  Sterimol/B4: 6.09045  Sterimol/L: 15.3514 
 
 Surface and Volume Properties
  Accessible surface: 513.935  Positive charged surface: 320.484  Negative charged surface: 193.451  Volume: 268.125
  Hydrophobic surface: 326.096  Hydrophilic surface: 187.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01533318
ENAMINE-ZINC04204344