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


IFLAB-ZINC04101867

 MMsINC code: MMs02016065
Type: Ionized
Formula: C19H28N3O2S2+
SMILES:   s1cccc1C(N1CC[NH+](CC1)C)C(NS(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C19H27N3O2S2/c1-15-6-8-17(9-7-15)26(23,24)20-16(2)19(18-5-4-14-25-18)22-12-10-21(3)11-13-22/h4-9,14,16,19-20H,10-13H2,1-3H3/p+1/t16-,19+/m0/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)=63.6774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.584 g/mol  logS: -3.51879  SlogP: 1.39042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356944  Sterimol/B1: 2.39584  Sterimol/B2: 3.74077  Sterimol/B3: 6.59694
  Sterimol/B4: 10.4664  Sterimol/L: 13.4607 
 
 Surface and Volume Properties
  Accessible surface: 622.91  Positive charged surface: 408.78  Negative charged surface: 214.13  Volume: 382.5
  Hydrophobic surface: 484.287  Hydrophilic surface: 138.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02016064
IFLAB-ZINC04101867