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


NCID-ZINC04972349

 MMsINC code: MMs02421061
Type: Ionized
Formula: C22H16N5O5S-
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(N=Nc2cc3c(cccc3)c(C(=O)[O-])c2O
)cc1
InChI:   InChI=1/C22H17N5O5S/c1-13-10-11-23-22(24-13)27-33(31,32)16-8-6-15(7-9-16)25-26-18-12-14-4-2-3-5-17(14)19(20(18)28)21(29)30/h2-12,28H,1H3,(H,29,30)(H,23,24,27)/p-1/b26-25+

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)=12.0614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.466 g/mol  logS: -6.50329  SlogP: 3.22352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131461  Sterimol/B1: 2.18224  Sterimol/B2: 3.16061  Sterimol/B3: 7.1477
  Sterimol/B4: 8.75233  Sterimol/L: 17.9714 
 
 Surface and Volume Properties
  Accessible surface: 712.945  Positive charged surface: 353.007  Negative charged surface: 349.717  Volume: 394
  Hydrophobic surface: 499.422  Hydrophilic surface: 213.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 2  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02421060
NCID-ZINC04972349