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


IBS-ZINC02369382

 MMsINC code: MMs01845548
Type: Neutral
Formula: C27H22N5O3S+
SMILES:   S(=O)(=O)(Nc1nc2c(nc1-[n+]1cc(NC(=O)c3ccccc3C)ccc1)cccc2)c1c
cccc1
InChI:   InChI=1/C27H21N5O3S/c1-19-10-5-6-14-22(19)27(33)28-20-11-9-17-32(18-20)26-25(29-23-15-7-8-16-24(23)30-26)31-36(34,35)21-12-3-2-4-13-21/h2-18H,1H3,(H-,28,29,31,33)/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)=175.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.571 g/mol  logS: -5.84769  SlogP: 4.26802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697971  Sterimol/B1: 3.60577  Sterimol/B2: 5.0146  Sterimol/B3: 5.14031
  Sterimol/B4: 8.1077  Sterimol/L: 18.9665 
 
 Surface and Volume Properties
  Accessible surface: 753.238  Positive charged surface: 417.459  Negative charged surface: 335.779  Volume: 449
  Hydrophobic surface: 607.198  Hydrophilic surface: 146.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.