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


CHEMSTAR-ZINC01243854

 MMsINC code: MMs01078049
Type: Ionized
Formula: C20H21N2O2S+
SMILES:   S(=O)(=O)(NC1c2c3c(cccc3ccc2)C1[NH+](C)C)c1ccccc1
InChI:   InChI=1/C20H20N2O2S/c1-22(2)20-17-13-7-9-14-8-6-12-16(18(14)17)19(20)21-25(23,24)15-10-4-3-5-11-15/h3-13,19-21H,1-2H3/p+1/t19-,20+/m1/s1

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)=51.5797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -4.86454  SlogP: 2.2496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171132  Sterimol/B1: 2.85085  Sterimol/B2: 3.75883  Sterimol/B3: 5.87002
  Sterimol/B4: 8.1128  Sterimol/L: 14.2188 
 
 Surface and Volume Properties
  Accessible surface: 559.761  Positive charged surface: 335.703  Negative charged surface: 215.938  Volume: 339.25
  Hydrophobic surface: 467.511  Hydrophilic surface: 92.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01078048
CHEMSTAR-ZINC01243854