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


ENAMINE-ZINC03607157

 MMsINC code: MMs01522886
Type: Neutral
Formula: C22H25ClN3O3S2+
SMILES:   Clc1cc(N(S(=O)(=O)c2cc(ccc2)C(=O)NCC([NH+](C)C)c2sccc2)C)ccc
1
InChI:   InChI=1/C22H24ClN3O3S2/c1-25(2)20(21-11-6-12-30-21)15-24-22(27)16-7-4-10-19(13-16)31(28,29)26(3)18-9-5-8-17(23)14-18/h4-14,20H,15H2,1-3H3,(H,24,27)/p+1/t20-/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)=48.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.045 g/mol  logS: -5.45079  SlogP: 2.9377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107425  Sterimol/B1: 3.30628  Sterimol/B2: 5.88642  Sterimol/B3: 6.10533
  Sterimol/B4: 6.73854  Sterimol/L: 17.5982 
 
 Surface and Volume Properties
  Accessible surface: 719.169  Positive charged surface: 415.982  Negative charged surface: 303.187  Volume: 432.75
  Hydrophobic surface: 602.13  Hydrophilic surface: 117.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01522887
ENAMINE-ZINC03607157