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


ASINEX-ZINC05007240

 MMsINC code: MMs00434596
Type: Neutral
Formula: C16H12N2O4S
SMILES:   S\1\C(=C\c2occc2)\C(=O)N(C)/C/1=N\c1cc(ccc1)C(O)=O
InChI:   InChI=1/C16H12N2O4S/c1-18-14(19)13(9-12-6-3-7-22-12)23-16(18)17-11-5-2-4-10(8-11)15(20)21/h2-9H,1H3,(H,20,21)/b13-9-,17-16+

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)=59.4211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.348 g/mol  logS: -4.62427  SlogP: 3.2116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816504  Sterimol/B1: 3.04435  Sterimol/B2: 3.65802  Sterimol/B3: 5.25437
  Sterimol/B4: 5.48038  Sterimol/L: 17.2482 
 
 Surface and Volume Properties
  Accessible surface: 538.291  Positive charged surface: 278.86  Negative charged surface: 259.431  Volume: 283.625
  Hydrophobic surface: 348.627  Hydrophilic surface: 189.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00434597
ASINEX-ZINC05007240