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


IFLAB-ZINC00710360

 MMsINC code: MMs01980190
Type: Neutral
Formula: C19H17IN4O5S
SMILES:   Ic1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(OC)nc(OC)c2)cc1
InChI:   InChI=1/C19H17IN4O5S/c1-28-17-11-16(22-19(23-17)29-2)24-30(26,27)15-8-6-14(7-9-15)21-18(25)12-4-3-5-13(20)10-12/h3-11H,1-2H3,(H,21,25)(H,22,23,24)

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)=35.9232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.338 g/mol  logS: -6.23611  SlogP: 3.1515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680978  Sterimol/B1: 2.28151  Sterimol/B2: 4.63727  Sterimol/B3: 6.04394
  Sterimol/B4: 8.55924  Sterimol/L: 18.5645 
 
 Surface and Volume Properties
  Accessible surface: 706.937  Positive charged surface: 380.626  Negative charged surface: 326.311  Volume: 393
  Hydrophobic surface: 539.063  Hydrophilic surface: 167.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.