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


IBS-ZINC02305810

 MMsINC code: MMs01828337
Type: Neutral
Formula: C21H22N5O2S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)CCCC)cccc2)c1ccccc1
InChI:   InChI=1/C21H22N5O2S/c1-2-3-13-25-14-15-26(16-25)21-20(22-18-11-7-8-12-19(18)23-21)24-29(27,28)17-9-5-4-6-10-17/h4-12,14-16H,2-3,13H2,1H3,(H,22,24)/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)=94.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -4.20435  SlogP: 3.5753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765606  Sterimol/B1: 3.00902  Sterimol/B2: 5.81547  Sterimol/B3: 5.93649
  Sterimol/B4: 6.99168  Sterimol/L: 17.5142 
 
 Surface and Volume Properties
  Accessible surface: 669.85  Positive charged surface: 426.851  Negative charged surface: 242.999  Volume: 378.375
  Hydrophobic surface: 497.118  Hydrophilic surface: 172.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.