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


IFLAB-ZINC04139566

 MMsINC code: MMs02021863
Type: Ionized
Formula: C19H28N3O2S2+
SMILES:   s1cccc1C(N1CC[NH+](CC1)Cc1ccccc1)C(NS(=O)(=O)C)C
InChI:   InChI=1/C19H27N3O2S2/c1-16(20-26(2,23)24)19(18-9-6-14-25-18)22-12-10-21(11-13-22)15-17-7-4-3-5-8-17/h3-9,14,16,19-20H,10-13,15H2,1-2H3/p+1/t16-,19+/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)=60.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.584 g/mol  logS: -2.98891  SlogP: 1.4895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108503  Sterimol/B1: 2.00525  Sterimol/B2: 3.89748  Sterimol/B3: 6.19909
  Sterimol/B4: 7.10659  Sterimol/L: 17.0898 
 
 Surface and Volume Properties
  Accessible surface: 653.091  Positive charged surface: 402.065  Negative charged surface: 251.026  Volume: 384.375
  Hydrophobic surface: 548.817  Hydrophilic surface: 104.274
 
 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:


MMs02021862
IFLAB-ZINC04139566