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


NCID-ZINC04365542

 MMsINC code: MMs02384083
Type: Ionized
Formula: C16H11N3O8S2-2
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)/p-2/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)=65.4854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.409 g/mol  logS: -4.39572  SlogP: 2.0568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115569  Sterimol/B1: 3.09286  Sterimol/B2: 3.17952  Sterimol/B3: 3.48299
  Sterimol/B4: 7.76479  Sterimol/L: 18.4204 
 
 Surface and Volume Properties
  Accessible surface: 598.82  Positive charged surface: 219.193  Negative charged surface: 367.686  Volume: 325.75
  Hydrophobic surface: 274.998  Hydrophilic surface: 323.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 6  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:  
   
Parent related molecule:


MMs02384082
NCID-ZINC04365542