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


IFLAB-ZINC04139575

 MMsINC code: MMs02021875
Type: Ionized
Formula: C20H30N3O2S2+
SMILES:   s1cccc1C(N1CC[NH+](CC1)Cc1ccccc1)C(NS(=O)(=O)CC)C
InChI:   InChI=1/C20H29N3O2S2/c1-3-27(24,25)21-17(2)20(19-10-7-15-26-19)23-13-11-22(12-14-23)16-18-8-5-4-6-9-18/h4-10,15,17,20-21H,3,11-14,16H2,1-2H3/p+1/t17-,20-/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)=63.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.611 g/mol  logS: -3.31612  SlogP: 1.8796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848502  Sterimol/B1: 2.57908  Sterimol/B2: 3.61645  Sterimol/B3: 4.25885
  Sterimol/B4: 9.39924  Sterimol/L: 18.16 
 
 Surface and Volume Properties
  Accessible surface: 684.106  Positive charged surface: 434.202  Negative charged surface: 249.904  Volume: 401.75
  Hydrophobic surface: 562.993  Hydrophilic surface: 121.113
 
 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:


MMs02021874
IFLAB-ZINC04139575