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


ENAMINE-ZINC02726049

 MMsINC code: MMs01286573
Type: Neutral
Formula: C17H21N6O3S+
SMILES:   S(CC(=O)Nc1oc(nn1)-c1ccccc1)c1oc(nn1)C([NH+](C)C)CC
InChI:   InChI=1/C17H20N6O3S/c1-4-12(23(2)3)15-20-22-17(26-15)27-10-13(24)18-16-21-19-14(25-16)11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3,(H,18,21,24)/p+1/t12-/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)=36.0424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.46 g/mol  logS: -7.06245  SlogP: 1.5415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021043  Sterimol/B1: 2.42639  Sterimol/B2: 3.29185  Sterimol/B3: 3.85742
  Sterimol/B4: 7.75619  Sterimol/L: 21.3129 
 
 Surface and Volume Properties
  Accessible surface: 681.713  Positive charged surface: 416.959  Negative charged surface: 264.754  Volume: 360.25
  Hydrophobic surface: 404.41  Hydrophilic surface: 277.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01286574
ENAMINE-ZINC02726049