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


ASINEX-ZINC02861163

 MMsINC code: MMs00279584
Type: Neutral
Formula: C14H12N4O3S2
SMILES:   s1c(-c2nc(sc2)Nc2cc(O)c(cc2)C(O)=O)c(nc1N)C
InChI:   InChI=1/C14H12N4O3S2/c1-6-11(23-13(15)16-6)9-5-22-14(18-9)17-7-2-3-8(12(20)21)10(19)4-7/h2-5,19H,1H3,(H2,15,16)(H,17,18)(H,20,21)

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)=72.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.407 g/mol  logS: -3.95364  SlogP: 3.30462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188564  Sterimol/B1: 2.11121  Sterimol/B2: 2.55112  Sterimol/B3: 3.46412
  Sterimol/B4: 6.04808  Sterimol/L: 18.9273 
 
 Surface and Volume Properties
  Accessible surface: 555.923  Positive charged surface: 324.186  Negative charged surface: 231.736  Volume: 287.875
  Hydrophobic surface: 284.629  Hydrophilic surface: 271.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00279585
ASINEX-ZINC02861163