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


IBS-ZINC02382944

 MMsINC code: MMs01848203
Type: Neutral
Formula: C18H15N3O5S
SMILES:   S(\C(=C/c1oc(cc1)-c1cc(ccc1C)C(O)=O)\C(O)=O)c1nc([nH]n1)C
InChI:   InChI=1/C18H15N3O5S/c1-9-3-4-11(16(22)23)7-13(9)14-6-5-12(26-14)8-15(17(24)25)27-18-19-10(2)20-21-18/h3-8H,1-2H3,(H,22,23)(H,24,25)(H,19,20,21)/b15-8-

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)=72.5436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.4 g/mol  logS: -6.52399  SlogP: 3.59754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15378  Sterimol/B1: 2.32957  Sterimol/B2: 4.51978  Sterimol/B3: 6.82632
  Sterimol/B4: 7.53557  Sterimol/L: 15.0353 
 
 Surface and Volume Properties
  Accessible surface: 634.834  Positive charged surface: 364.45  Negative charged surface: 270.384  Volume: 333
  Hydrophobic surface: 381.051  Hydrophilic surface: 253.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs01848204
IBS-ZINC02382944