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


ASINEX-ZINC04162667

 MMsINC code: MMs00313319
Type: Neutral
Formula: C17H14N2O4S
SMILES:   S\1\C(=C/c2oc(cc2)C)\C(=O)N(C)/C/1=N/c1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H14N2O4S/c1-10-3-8-13(23-10)9-14-15(20)19(2)17(24-14)18-12-6-4-11(5-7-12)16(21)22/h3-9H,1-2H3,(H,21,22)/b14-9-,18-17+

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)=64.6468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -4.93766  SlogP: 3.52002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402669  Sterimol/B1: 2.10561  Sterimol/B2: 3.53429  Sterimol/B3: 3.86116
  Sterimol/B4: 6.89421  Sterimol/L: 18.3858 
 
 Surface and Volume Properties
  Accessible surface: 562.504  Positive charged surface: 313.566  Negative charged surface: 248.938  Volume: 301.875
  Hydrophobic surface: 377.153  Hydrophilic surface: 185.351
 
 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


MMs00313320
ASINEX-ZINC04162667