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


ENAMINE-ZINC02726050

 MMsINC code: MMs01286575
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-/m1/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)=36.044 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: 0.0211807  Sterimol/B1: 2.4244  Sterimol/B2: 3.285  Sterimol/B3: 3.87288
  Sterimol/B4: 7.76877  Sterimol/L: 21.2993 
 
 Surface and Volume Properties
  Accessible surface: 686.592  Positive charged surface: 419.295  Negative charged surface: 267.297  Volume: 360.5
  Hydrophobic surface: 404.786  Hydrophilic surface: 281.806
 
 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


MMs01286576
ENAMINE-ZINC02726050