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


IBS-ZINC05032978

 MMsINC code: MMs01916451
Type: Neutral
Formula: C18H14N2O4S
SMILES:   S\1\C(=C\c2ccc(O)cc2)\C(=O)N(C)/C/1=N\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H14N2O4S/c1-20-16(22)15(10-11-2-8-14(21)9-3-11)25-18(20)19-13-6-4-12(5-7-13)17(23)24/h2-10,21H,1H3,(H,23,24)/b15-10-,19-18+

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)=109.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.386 g/mol  logS: -4.51075  SlogP: 3.3242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372153  Sterimol/B1: 3.18635  Sterimol/B2: 3.74262  Sterimol/B3: 3.81032
  Sterimol/B4: 5.37249  Sterimol/L: 19.1084 
 
 Surface and Volume Properties
  Accessible surface: 567.539  Positive charged surface: 314.128  Negative charged surface: 253.411  Volume: 310.75
  Hydrophobic surface: 334.092  Hydrophilic surface: 233.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01916452
IBS-ZINC05032978