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


NCID-ZINC04523124

 MMsINC code: MMs02389605
Type: Ionized
Formula: C16H11N3O7S2-2
SMILES:   S(=O)(=O)([O-])c1cc2c(cc(N)c(S(=O)(=O)[O-])c2)c(O)c1N=Nc1ccc
cc1
InChI:   InChI=1/C16H13N3O7S2/c17-12-8-11-9(6-13(12)27(21,22)23)7-14(28(24,25)26)15(16(11)20)19-18-10-4-2-1-3-5-10/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)/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)=78.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.41 g/mol  logS: -4.75767  SlogP: 2.3512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130892  Sterimol/B1: 3.33412  Sterimol/B2: 3.348  Sterimol/B3: 3.88581
  Sterimol/B4: 6.93145  Sterimol/L: 17.8474 
 
 Surface and Volume Properties
  Accessible surface: 577.836  Positive charged surface: 207.313  Negative charged surface: 360.834  Volume: 320.375
  Hydrophobic surface: 305.128  Hydrophilic surface: 272.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02389604
NCID-ZINC04523124