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


ENAMINE-ZINC03604424

 MMsINC code: MMs01522061
Type: Neutral
Formula: C18H18N4O3S3
SMILES:   s1c2ncnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c2cc1
InChI:   InChI=1/C18H18N4O3S3/c23-16(11-27-18-15-7-10-26-17(15)19-12-20-18)21-13-3-5-14(6-4-13)28(24,25)22-8-1-2-9-22/h3-7,10,12H,1-2,8-9,11H2,(H,21,23)

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)=65.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.565 g/mol  logS: -6.3477  SlogP: 3.2066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447666  Sterimol/B1: 3.99075  Sterimol/B2: 4.08653  Sterimol/B3: 4.68102
  Sterimol/B4: 5.27883  Sterimol/L: 21.4043 
 
 Surface and Volume Properties
  Accessible surface: 675.887  Positive charged surface: 389.28  Negative charged surface: 281.705  Volume: 368.75
  Hydrophobic surface: 478.565  Hydrophilic surface: 197.322
 
 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.