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


CHEMBRIDGE-ZINC01104348

 MMsINC code: MMs00660589
Type: Neutral
Formula: C18H13NO4S2
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(c2ccccc2OC)C1=S
InChI:   InChI=1/C18H13NO4S2/c1-21-13-5-3-2-4-12(13)19-17(20)16(25-18(19)24)9-11-6-7-14-15(8-11)23-10-22-14/h2-9H,10H2,1H3/b16-9-

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)=131.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -6.06729  SlogP: 3.8297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069172  Sterimol/B1: 2.28005  Sterimol/B2: 2.32586  Sterimol/B3: 6.57149
  Sterimol/B4: 6.6112  Sterimol/L: 16.9078 
 
 Surface and Volume Properties
  Accessible surface: 584.832  Positive charged surface: 325.986  Negative charged surface: 258.846  Volume: 319.625
  Hydrophobic surface: 403.564  Hydrophilic surface: 181.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.