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


IFLAB-ZINC04569503

 MMsINC code: MMs02059825
Type: Neutral
Formula: C16H19N3O4S3
SMILES:   s1cccc1CNC(=O)C(=O)NCC1N(S(=O)(=O)c2sccc2)CCC1
InChI:   InChI=1/C16H19N3O4S3/c20-15(16(21)18-11-13-5-2-8-24-13)17-10-12-4-1-7-19(12)26(22,23)14-6-3-9-25-14/h2-3,5-6,8-9,12H,1,4,7,10-11H2,(H,17,20)(H,18,21)/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)=57.0896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.543 g/mol  logS: -3.73554  SlogP: 1.6617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476718  Sterimol/B1: 4.14664  Sterimol/B2: 4.2523  Sterimol/B3: 5.17506
  Sterimol/B4: 6.21521  Sterimol/L: 17.3899 
 
 Surface and Volume Properties
  Accessible surface: 643.637  Positive charged surface: 337.979  Negative charged surface: 305.658  Volume: 350.75
  Hydrophobic surface: 486.231  Hydrophilic surface: 157.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.