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


ENAMINE-ZINC02636300

 MMsINC code: MMs01265844
Type: Neutral
Formula: C13H13NO4S
SMILES:   S(Cc1oc(C)c(c1)C(OC)=O)c1[n+]([O-])cccc1
InChI:   InChI=1/C13H13NO4S/c1-9-11(13(15)17-2)7-10(18-9)8-19-12-5-3-4-6-14(12)16/h3-7H,8H2,1-2H3

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)=66.4081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.316 g/mol  logS: -4.00728  SlogP: 2.56672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561938  Sterimol/B1: 2.3682  Sterimol/B2: 3.40615  Sterimol/B3: 4.63923
  Sterimol/B4: 7.50452  Sterimol/L: 16.2621 
 
 Surface and Volume Properties
  Accessible surface: 518.055  Positive charged surface: 287.961  Negative charged surface: 230.094  Volume: 252.25
  Hydrophobic surface: 400.314  Hydrophilic surface: 117.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.