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


IFLAB-ZINC04139552

 MMsINC code: MMs02021845
Type: Ionized
Formula: C20H30N3O2S2+
SMILES:   s1cccc1C(N1CC[NH+](CC1)CC)C(NS(=O)(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C20H29N3O2S2/c1-4-22-11-13-23(14-12-22)20(19-6-5-15-26-19)17(3)21-27(24,25)18-9-7-16(2)8-10-18/h5-10,15,17,20-21H,4,11-14H2,1-3H3/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)=68.3006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.611 g/mol  logS: -3.846  SlogP: 1.78052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110025  Sterimol/B1: 2.52007  Sterimol/B2: 3.44643  Sterimol/B3: 4.21256
  Sterimol/B4: 10.6727  Sterimol/L: 16.741 
 
 Surface and Volume Properties
  Accessible surface: 667.174  Positive charged surface: 433.026  Negative charged surface: 234.149  Volume: 397.75
  Hydrophobic surface: 545.973  Hydrophilic surface: 121.201
 
 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:


MMs02021844
IFLAB-ZINC04139552