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


NCID-ZINC04365542

 MMsINC code: MMs02384082
Type: Neutral
Formula: C16H13N3O8S2
SMILES:   S(O)(=O)(=O)c1cc2c(c(O)c1N=Nc1ccc(N)cc1)c(O)cc(S(O)(=O)=O)c2
InChI:   InChI=1/C16H13N3O8S2/c17-9-1-3-10(4-2-9)18-19-15-13(29(25,26)27)6-8-5-11(28(22,23)24)7-12(20)14(8)16(15)21/h1-7,20-21H,17H2,(H,22,23,24)(H,25,26,27)/b19-18+

Download   format file 
Drug Similarity  |  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)=76.3519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.425 g/mol  logS: -4.25268  SlogP: 1.6106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116413  Sterimol/B1: 2.95434  Sterimol/B2: 3.04916  Sterimol/B3: 3.35596
  Sterimol/B4: 8.28557  Sterimol/L: 18.8723 
 
 Surface and Volume Properties
  Accessible surface: 619.791  Positive charged surface: 297.937  Negative charged surface: 310.782  Volume: 330
  Hydrophobic surface: 265.892  Hydrophilic surface: 353.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 10  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02384083
NCID-ZINC04365542