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


ENAMINE-ZINC05678553

 MMsINC code: MMs01632148
Type: Neutral
Formula: C15H17N3O3S2
SMILES:   s1cc(nc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1)C
InChI:   InChI=1/C15H17N3O3S2/c1-11-10-22-15(16-11)17-14(19)12-5-4-6-13(9-12)23(20,21)18-7-2-3-8-18/h4-6,9-10H,2-3,7-8H2,1H3,(H,16,17,19)

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)=43.6655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.451 g/mol  logS: -3.60557  SlogP: 2.48832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574063  Sterimol/B1: 3.01272  Sterimol/B2: 4.05195  Sterimol/B3: 5.24916
  Sterimol/B4: 5.65395  Sterimol/L: 17.3844 
 
 Surface and Volume Properties
  Accessible surface: 581.28  Positive charged surface: 336.09  Negative charged surface: 245.19  Volume: 305.5
  Hydrophobic surface: 452.848  Hydrophilic surface: 128.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.