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


ENAMINE-ZINC02641544

 MMsINC code: MMs01269417
Type: Neutral
Formula: C14H13NO6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C14H13NO6S/c16-13(17)8-12(14(18)19)15-22(20,21)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,15H,8H2,(H,16,17)(H,18,19)/t12-/m0/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)=25.3456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.325 g/mol  logS: -2.97434  SlogP: 1.046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106172  Sterimol/B1: 3.16791  Sterimol/B2: 3.79324  Sterimol/B3: 4.17223
  Sterimol/B4: 5.35868  Sterimol/L: 15.6246 
 
 Surface and Volume Properties
  Accessible surface: 504.148  Positive charged surface: 257.926  Negative charged surface: 238.206  Volume: 266.5
  Hydrophobic surface: 277.237  Hydrophilic surface: 226.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01269418
ENAMINE-ZINC02641544