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


ENAMINE-ZINC05674290

 MMsINC code: MMs01631688
Type: Neutral
Formula: C20H23N4O3S+
SMILES:   s1cccc1C([NH+]1CCOCC1)CNC(=O)C1=NN(C)C(=O)c2c1cccc2
InChI:   InChI=1/C20H22N4O3S/c1-23-20(26)15-6-3-2-5-14(15)18(22-23)19(25)21-13-16(17-7-4-12-28-17)24-8-10-27-11-9-24/h2-7,12,16H,8-11,13H2,1H3,(H,21,25)/p+1/t16-/m0/s1

Download   format file 
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)=94.1337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -3.99758  SlogP: 0.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151771  Sterimol/B1: 2.17685  Sterimol/B2: 4.20661  Sterimol/B3: 5.54595
  Sterimol/B4: 8.80329  Sterimol/L: 16.4752 
 
 Surface and Volume Properties
  Accessible surface: 639.774  Positive charged surface: 439.692  Negative charged surface: 200.082  Volume: 372.75
  Hydrophobic surface: 547.359  Hydrophilic surface: 92.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01631689
ENAMINE-ZINC05674290