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


CHEMBRIDGE-ZINC05010203

 MMsINC code: MMs00826020
Type: Neutral
Formula: C13H11NO4S2
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N(CC(OC)=O)C1=S
InChI:   InChI=1/C13H11NO4S2/c1-18-11(16)7-14-12(17)10(20-13(14)19)6-8-2-4-9(15)5-3-8/h2-6,15H,7H2,1H3/b10-6+

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)=57.8235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.366 g/mol  logS: -4.28417  SlogP: 1.7664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0524903  Sterimol/B1: 2.24873  Sterimol/B2: 2.7445  Sterimol/B3: 3.7643
  Sterimol/B4: 7.77291  Sterimol/L: 13.7956 
 
 Surface and Volume Properties
  Accessible surface: 510.356  Positive charged surface: 275.925  Negative charged surface: 234.431  Volume: 261.375
  Hydrophobic surface: 289.822  Hydrophilic surface: 220.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.