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


CHEMDIV-ZINC04959237

 MMsINC code: MMs00973727
Type: Ionized
Formula: C17H30N4O3S+2
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)C(=O)NCC[NH+](C)C)C
InChI:   InChI=1/C17H28N4O3S/c1-13(19-17(23)16(22)18-6-7-20(2)3)15(14-5-4-12-25-14)21-8-10-24-11-9-21/h4-5,12-13,15H,6-11H2,1-3H3,(H,18,22)(H,19,23)/p+2/t13-,15-/m0/s1

Download   format file 
Drug Similarity  |  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)=93.0612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.518 g/mol  logS: -1.87594  SlogP: -2.4348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623659  Sterimol/B1: 2.18386  Sterimol/B2: 3.81876  Sterimol/B3: 4.37902
  Sterimol/B4: 8.57815  Sterimol/L: 18.4768 
 
 Surface and Volume Properties
  Accessible surface: 649.745  Positive charged surface: 507.655  Negative charged surface: 142.09  Volume: 370.875
  Hydrophobic surface: 472.231  Hydrophilic surface: 177.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs00973726
CHEMDIV-ZINC04959237