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


IBS-ZINC02396327

 MMsINC code: MMs01850406
Type: Ionized
Formula: C19H16N3O5S-
SMILES:   S(\C(=C\c1oc(cc1)-c1ccc(cc1)C(OCC)=O)\C(=O)[O-])c1nc([nH]n1)
C
InChI:   InChI=1/C19H17N3O5S/c1-3-26-18(25)13-6-4-12(5-7-13)15-9-8-14(27-15)10-16(17(23)24)28-19-20-11(2)21-22-19/h4-10H,3H2,1-2H3,(H,23,24)(H,20,21,22)/p-1/b16-10+

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)=57.8954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.419 g/mol  logS: -7.05006  SlogP: 2.43292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025153  Sterimol/B1: 3.21811  Sterimol/B2: 4.25619  Sterimol/B3: 4.44473
  Sterimol/B4: 7.10905  Sterimol/L: 20.3648 
 
 Surface and Volume Properties
  Accessible surface: 676.051  Positive charged surface: 356.163  Negative charged surface: 319.887  Volume: 351.375
  Hydrophobic surface: 483.603  Hydrophilic surface: 192.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs01850405
IBS-ZINC02396327