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


PUBCHEM-ZINC06072802

 MMsINC code: MMs03525621
Type: Ionized
Formula: C24H24FN4O2S+
SMILES:   S(=O)(=O)(Nc1cc2nc3n(CC[NH+](C3)C(C)c3ccccc3)c2cc1)c1ccc(F)c
c1
InChI:   InChI=1/C24H23FN4O2S/c1-17(18-5-3-2-4-6-18)28-13-14-29-23-12-9-20(15-22(23)26-24(29)16-28)27-32(30,31)21-10-7-19(25)8-11-21/h2-12,15,17,27H,13-14,16H2,1H3/p+1/t17-/m1/s1

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)=58.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.546 g/mol  logS: -5.57824  SlogP: 3.7642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874144  Sterimol/B1: 3.24138  Sterimol/B2: 3.60681  Sterimol/B3: 5.13253
  Sterimol/B4: 7.32045  Sterimol/L: 17.1139 
 
 Surface and Volume Properties
  Accessible surface: 700.631  Positive charged surface: 403.139  Negative charged surface: 297.492  Volume: 417
  Hydrophobic surface: 562.941  Hydrophilic surface: 137.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03525620
PUBCHEM-ZINC06072802