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


ENAMINE-ZINC04484486

MMsINC code: MMs01540812

Type: Neutral
Formula: C20H22N3O3S+
SMILES:   S(C(C(=O)NCc1cc2OCOc2cc1)C)c1[nH+]c2c(n1CC)cccc2
InChI:   InChI=1/C20H21N3O3S/c1-3-23-16-7-5-4-6-15(16)22-20(23)27-13(2)19(24)21-11-14-8-9-17-18(10-14)26-12-25-17/h4-10,13H,3,11-12H2,1-2H3,(H,21,24)/p+1/t13-/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)=28.7696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -5.84733  SlogP: 3.5338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104646  Sterimol/B1: 2.7249  Sterimol/B2: 2.81872  Sterimol/B3: 5.57093
  Sterimol/B4: 7.41114  Sterimol/L: 18.4551 
 
 Surface and Volume Properties
  Accessible surface: 649.022  Positive charged surface: 420.429  Negative charged surface: 228.593  Volume: 364.875
  Hydrophobic surface: 452.055  Hydrophilic surface: 196.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01540813
ENAMINE-ZINC04484486