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


ENAMINE-ZINC05126726

 MMsINC code: MMs01590239
Type: Neutral
Formula: C17H23N5O3S2
SMILES:   S(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)c(cc1)C)c1nncn1C
InChI:   InChI=1/C17H23N5O3S2/c1-13-6-7-14(19-16(23)11-26-17-20-18-12-21(17)2)10-15(13)27(24,25)22-8-4-3-5-9-22/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,19,23)

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)=69.1649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.535 g/mol  logS: -4.32514  SlogP: 2.38812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226577  Sterimol/B1: 2.54999  Sterimol/B2: 3.25378  Sterimol/B3: 4.12974
  Sterimol/B4: 7.11983  Sterimol/L: 20.7488 
 
 Surface and Volume Properties
  Accessible surface: 661.56  Positive charged surface: 437.614  Negative charged surface: 223.946  Volume: 361.375
  Hydrophobic surface: 483.379  Hydrophilic surface: 178.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.