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


ENAMINE-ZINC06610587

 MMsINC code: MMs01686441
Type: Neutral
Formula: C21H27N4O3S+
SMILES:   S(=O)(=O)(N(CC(=O)NC(C(C)C)c1[nH+]c2c([nH]1)cccc2)c1ccccc1C)
C
InChI:   InChI=1/C21H26N4O3S/c1-14(2)20(21-22-16-10-6-7-11-17(16)23-21)24-19(26)13-25(29(4,27)28)18-12-8-5-9-15(18)3/h5-12,14,20H,13H2,1-4H3,(H,22,23)(H,24,26)/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)=59.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -4.35726  SlogP: 2.66542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114203  Sterimol/B1: 2.17276  Sterimol/B2: 5.57549  Sterimol/B3: 6.50519
  Sterimol/B4: 6.55893  Sterimol/L: 15.6778 
 
 Surface and Volume Properties
  Accessible surface: 645.914  Positive charged surface: 396.378  Negative charged surface: 249.536  Volume: 397.375
  Hydrophobic surface: 494.337  Hydrophilic surface: 151.577
 
 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


MMs01686442
ENAMINE-ZINC06610587