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


ENAMINE-ZINC03289257

 MMsINC code: MMs01352270
Type: Neutral
Formula: C12H17NO5S2
SMILES:   S(=O)(=O)(NC(CCSC)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C12H17NO5S2/c1-18-9-3-5-10(6-4-9)20(16,17)13-11(12(14)15)7-8-19-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15)/t11-/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)=32.9138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.402 g/mol  logS: -2.46273  SlogP: 1.1798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247973  Sterimol/B1: 2.59046  Sterimol/B2: 4.61828  Sterimol/B3: 6.13995
  Sterimol/B4: 7.20053  Sterimol/L: 13.1113 
 
 Surface and Volume Properties
  Accessible surface: 523.561  Positive charged surface: 307.218  Negative charged surface: 216.343  Volume: 274.875
  Hydrophobic surface: 313.541  Hydrophilic surface: 210.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01352271
ENAMINE-ZINC03289257