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


ENAMINE-ZINC03257959

 MMsINC code: MMs01334792
Type: Neutral
Formula: C22H31ClN3O3S2+
SMILES:   Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(=O)NC(C([NH+]1CCCC1)c1sccc1)C
InChI:   InChI=1/C22H30ClN3O3S2/c1-4-26(5-2)31(28,29)17-10-11-19(23)18(15-17)22(27)24-16(3)21(20-9-8-14-30-20)25-12-6-7-13-25/h8-11,14-16,21H,4-7,12-13H2,1-3H3,(H,24,27)/p+1/t16-,21-/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)=47.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.093 g/mol  logS: -5.16094  SlogP: 3.0658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704339  Sterimol/B1: 3.36441  Sterimol/B2: 3.92681  Sterimol/B3: 5.13238
  Sterimol/B4: 7.69448  Sterimol/L: 18.8669 
 
 Surface and Volume Properties
  Accessible surface: 702.105  Positive charged surface: 423.424  Negative charged surface: 278.681  Volume: 450.25
  Hydrophobic surface: 551.231  Hydrophilic surface: 150.874
 
 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:  
   

Ions/Tautomers related molecules


MMs01334793
ENAMINE-ZINC03257959