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


IFLAB-ZINC02707499

 MMsINC code: MMs01997398
Type: Neutral
Formula: C23H16N4O6S2
SMILES:   S(=O)(=O)(N=C1C=CNC=C1)c1cc2c(-c3c(OC2=O)cc(S(=O)(=O)N=C2C=C
NC=C2)cc3)cc1
InChI:   InChI=1/C23H16N4O6S2/c28-23-21-13-17(34(29,30)26-15-5-9-24-10-6-15)1-3-19(21)20-4-2-18(14-22(20)33-23)35(31,32)27-16-7-11-25-12-8-16/h1-14H,(H,24,26)(H,25,27)

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)=117.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.535 g/mol  logS: -6.97086  SlogP: 2.4068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316959  Sterimol/B1: 2.39605  Sterimol/B2: 3.62467  Sterimol/B3: 4.44505
  Sterimol/B4: 5.43599  Sterimol/L: 24.3782 
 
 Surface and Volume Properties
  Accessible surface: 746.103  Positive charged surface: 326.907  Negative charged surface: 408.745  Volume: 415.625
  Hydrophobic surface: 495.06  Hydrophilic surface: 251.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.