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


IBS-ZINC04859743

 MMsINC code: MMs01901969
Type: Ionized
Formula: C19H13N4O4S-
SMILES:   S1C=2N(N=C1CC)C(=N)\C(=C/c1oc(cc1)-c1cc(ccc1)C(=O)[O-])\C(=O
)N=2
InChI:   InChI=1/C19H14N4O4S/c1-2-15-22-23-16(20)13(17(24)21-19(23)28-15)9-12-6-7-14(27-12)10-4-3-5-11(8-10)18(25)26/h3-9,20H,2H2,1H3,(H,25,26)/p-1/b13-9-,20-16-

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)=50.1495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.403 g/mol  logS: -6.94012  SlogP: 2.33927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396594  Sterimol/B1: 2.54696  Sterimol/B2: 4.64262  Sterimol/B3: 4.65685
  Sterimol/B4: 7.78927  Sterimol/L: 17.611 
 
 Surface and Volume Properties
  Accessible surface: 632.315  Positive charged surface: 302.354  Negative charged surface: 329.961  Volume: 339.125
  Hydrophobic surface: 349.378  Hydrophilic surface: 282.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01901968
IBS-ZINC04859743