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


PUBCHEM-ZINC06545880

 MMsINC code: MMs03789278
Type: Neutral
Formula: C21H18N2O7S
SMILES:   S1C(c2occc2)C(=O)N2C(\C(=C/c3occc3)\C(=N)C2C(OC)=O)=C1C(OCC)
=O
InChI:   InChI=1/C21H18N2O7S/c1-3-28-21(26)18-15-12(10-11-6-4-8-29-11)14(22)16(20(25)27-2)23(15)19(24)17(31-18)13-7-5-9-30-13/h4-10,16-17,22H,3H2,1-2H3/b12-10+,22-14+/t16-,17-/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)=143.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.448 g/mol  logS: -6.81361  SlogP: 3.01787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605621  Sterimol/B1: 2.17591  Sterimol/B2: 2.78964  Sterimol/B3: 4.45363
  Sterimol/B4: 12.1461  Sterimol/L: 17.0787 
 
 Surface and Volume Properties
  Accessible surface: 672.913  Positive charged surface: 377.505  Negative charged surface: 295.408  Volume: 381.875
  Hydrophobic surface: 497.741  Hydrophilic surface: 175.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.