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


ENAMINE-ZINC05752397

 MMsINC code: MMs01637305
Type: Neutral
Formula: C13H22N5O3S2+
SMILES:   S(=O)(=O)(N)c1ccc(NNC(=S)NCC[NH+]2CCOCC2)cc1
InChI:   InChI=1/C13H21N5O3S2/c14-23(19,20)12-3-1-11(2-4-12)16-17-13(22)15-5-6-18-7-9-21-10-8-18/h1-4,16H,5-10H2,(H2,14,19,20)(H2,15,17,22)/p+1

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)=44.5634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.483 g/mol  logS: -2.55214  SlogP: -1.9599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665671  Sterimol/B1: 3.4191  Sterimol/B2: 4.10223  Sterimol/B3: 4.71875
  Sterimol/B4: 4.8546  Sterimol/L: 18.6221 
 
 Surface and Volume Properties
  Accessible surface: 617.229  Positive charged surface: 400.265  Negative charged surface: 216.964  Volume: 318.75
  Hydrophobic surface: 335.767  Hydrophilic surface: 281.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01637306
ENAMINE-ZINC05752397


MMs01637307
ENAMINE-ZINC05752397