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


IBS-ZINC02195371

 MMsINC code: MMs01798672
Type: Neutral
Formula: C29H27N4O2S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccc(cc1)CCCc1ccccc1)cccc2)c1ccc(c
c1)C
InChI:   InChI=1/C29H27N4O2S/c1-22-14-16-25(17-15-22)36(34,35)32-28-29(31-27-13-6-5-12-26(27)30-28)33-20-18-24(19-21-33)11-7-10-23-8-3-2-4-9-23/h2-6,8-9,12-21H,7,10-11H2,1H3,(H,30,32)/q+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)=143.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.627 g/mol  logS: -6.88422  SlogP: 5.19096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112426  Sterimol/B1: 2.13441  Sterimol/B2: 2.70468  Sterimol/B3: 7.47754
  Sterimol/B4: 10.7261  Sterimol/L: 18.5063 
 
 Surface and Volume Properties
  Accessible surface: 814.755  Positive charged surface: 470.405  Negative charged surface: 344.35  Volume: 476.75
  Hydrophobic surface: 686.763  Hydrophilic surface: 127.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.