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


CHEMDIV-ZINC06974091

 MMsINC code: MMs01068424
Type: Ionized
Formula: C20H21F2N4O2S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(c1ccc(F)cc1)c1ccc(F)cc1)c1nc[nH]c1
InChI:   InChI=1/C20H20F2N4O2S/c21-17-5-1-15(2-6-17)20(16-3-7-18(22)8-4-16)25-9-11-26(12-10-25)29(27,28)19-13-23-14-24-19/h1-8,13-14,20H,9-12H2,(H,23,24)/p+1

Download   format file 
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)=89.6716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.476 g/mol  logS: -4.36202  SlogP: 1.4622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159369  Sterimol/B1: 3.02041  Sterimol/B2: 4.14502  Sterimol/B3: 5.59397
  Sterimol/B4: 8.08534  Sterimol/L: 14.8584 
 
 Surface and Volume Properties
  Accessible surface: 646.588  Positive charged surface: 387.536  Negative charged surface: 259.051  Volume: 371.125
  Hydrophobic surface: 516.645  Hydrophilic surface: 129.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01068423
CHEMDIV-ZINC06974091