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


ASINEX-ZINC04724394

 MMsINC code: MMs00365920
Type: Ionized
Formula: C15H26N3O3S-
SMILES:   S=C(NC1CCCCC1)NCCCCC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C15H27N3O3S/c1-11(19)17-13(14(20)21)9-5-6-10-16-15(22)18-12-7-3-2-4-8-12/h12-13H,2-10H2,1H3,(H,17,19)(H,20,21)(H2,16,18,22)/p-1/t13-/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)=9.95396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.457 g/mol  logS: -3.33364  SlogP: 0.2081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0393766  Sterimol/B1: 2.49139  Sterimol/B2: 3.33295  Sterimol/B3: 4.01218
  Sterimol/B4: 7.57826  Sterimol/L: 19.3249 
 
 Surface and Volume Properties
  Accessible surface: 627.369  Positive charged surface: 421.45  Negative charged surface: 205.919  Volume: 324.75
  Hydrophobic surface: 416.966  Hydrophilic surface: 210.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:  
   
Parent related molecule:


MMs00365919
ASINEX-ZINC04724394