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


IBS-ZINC02429939

 MMsINC code: MMs01861400
Type: Neutral
Formula: C28H23N6O4S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccc(NC(=O)c3ccccc3)cc1)cccc2)c1cc
c(NC(=O)C)cc1
InChI:   InChI=1/C28H22N6O4S/c1-19(35)29-21-11-13-23(14-12-21)39(37,38)33-26-27(32-25-10-6-5-9-24(25)31-26)34-17-15-22(16-18-34)30-28(36)20-7-3-2-4-8-20/h2-18H,1H3,(H2,29,31,33,35)/p+1

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)=173.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.596 g/mol  logS: -5.58322  SlogP: 3.918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659883  Sterimol/B1: 2.53015  Sterimol/B2: 2.53134  Sterimol/B3: 6.8371
  Sterimol/B4: 12.5489  Sterimol/L: 20.6688 
 
 Surface and Volume Properties
  Accessible surface: 817.178  Positive charged surface: 448.838  Negative charged surface: 368.34  Volume: 478.75
  Hydrophobic surface: 605.443  Hydrophilic surface: 211.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 2
  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.