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


NCID-ZINC04972342

 MMsINC code: MMs02421055
Type: Ionized
Formula: C23H18N5O5S-
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(N=Nc2c3c(cc(C(=O)[O-])c2O)cc
cc3)cc1
InChI:   InChI=1/C23H19N5O5S/c1-13-11-20(25-14(2)24-13)28-34(32,33)17-9-7-16(8-10-17)26-27-21-18-6-4-3-5-15(18)12-19(22(21)29)23(30)31/h3-12,29H,1-2H3,(H,30,31)(H,24,25,28)/p-1/b27-26+

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)=28.8117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.493 g/mol  logS: -6.2051  SlogP: 3.53194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123173  Sterimol/B1: 2.303  Sterimol/B2: 4.15143  Sterimol/B3: 6.4935
  Sterimol/B4: 7.48845  Sterimol/L: 18.4557 
 
 Surface and Volume Properties
  Accessible surface: 716.222  Positive charged surface: 350.745  Negative charged surface: 355.509  Volume: 411.625
  Hydrophobic surface: 498.979  Hydrophilic surface: 217.243
 
 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:


MMs02421054
NCID-ZINC04972342