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


IFLAB-ZINC04101419

 MMsINC code: MMs02016022
Type: Ionized
Formula: C18H25ClN3O2S2+
SMILES:   Clc1ccc(S(=O)(=O)NC(C(N2CC[NH+](CC2)C)c2sccc2)C)cc1
InChI:   InChI=1/C18H24ClN3O2S2/c1-14(20-26(23,24)16-7-5-15(19)6-8-16)18(17-4-3-13-25-17)22-11-9-21(2)10-12-22/h3-8,13-14,18,20H,9-12H2,1-2H3/p+1/t14-,18+/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)=62.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.002 g/mol  logS: -3.77916  SlogP: 1.7354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33651  Sterimol/B1: 2.45216  Sterimol/B2: 5.27149  Sterimol/B3: 7.69455
  Sterimol/B4: 8.09455  Sterimol/L: 13.913 
 
 Surface and Volume Properties
  Accessible surface: 622.465  Positive charged surface: 360.726  Negative charged surface: 261.739  Volume: 377.5
  Hydrophobic surface: 488.069  Hydrophilic surface: 134.396
 
 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:


MMs02016021
IFLAB-ZINC04101419