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


PUBCHEM-ZINC01854808

 MMsINC code: MMs02827778
Type: Ionized
Formula: C14H13N4O5S-
SMILES:   S(=O)(=O)(NC(=O)Nc1nc(cc(n1)C)C)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C14H14N4O5S/c1-8-7-9(2)16-13(15-8)17-14(21)18-24(22,23)11-6-4-3-5-10(11)12(19)20/h3-7H,1-2H3,(H,19,20)(H2,15,16,17,18,21)/p-1

Download   format file 
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)=-69.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.347 g/mol  logS: -3.83637  SlogP: -0.03266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14806  Sterimol/B1: 2.23908  Sterimol/B2: 4.36039  Sterimol/B3: 5.08386
  Sterimol/B4: 7.6462  Sterimol/L: 13.431 
 
 Surface and Volume Properties
  Accessible surface: 560.696  Positive charged surface: 285.519  Negative charged surface: 275.177  Volume: 290.25
  Hydrophobic surface: 357.179  Hydrophilic surface: 203.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02827777
PUBCHEM-ZINC01854808