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


ENAMINE-ZINC06887187

 MMsINC code: MMs01711601
Type: Neutral
Formula: C20H25ClN3O3S+
SMILES:   Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)CC(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C20H24ClN3O3S/c1-16(17-5-3-2-4-6-17)22-20(25)15-23-11-13-24(14-12-23)28(26,27)19-9-7-18(21)8-10-19/h2-10,16H,11-15H2,1H3,(H,22,25)/p+1/t16-/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)=78.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.957 g/mol  logS: -4.32275  SlogP: 1.2021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111739  Sterimol/B1: 1.969  Sterimol/B2: 3.7259  Sterimol/B3: 6.40004
  Sterimol/B4: 7.76708  Sterimol/L: 17.2116 
 
 Surface and Volume Properties
  Accessible surface: 681.332  Positive charged surface: 390.5  Negative charged surface: 290.833  Volume: 392.75
  Hydrophobic surface: 547.05  Hydrophilic surface: 134.282
 
 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


MMs01711602
ENAMINE-ZINC06887187