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


ENAMINE-ZINC03426060

 MMsINC code: MMs01434516
Type: Neutral
Formula: C19H24N4O4S2
SMILES:   s1ccnc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChI:   InChI=1/C19H24N4O4S2/c24-18(21-19-20-6-13-28-19)16-14-15(29(25,26)23-7-2-1-3-8-23)4-5-17(16)22-9-11-27-12-10-22/h4-6,13-14H,1-3,7-12H2,(H,20,21,24)

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)=135.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.557 g/mol  logS: -3.71284  SlogP: 2.4066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848127  Sterimol/B1: 3.05216  Sterimol/B2: 3.17987  Sterimol/B3: 5.25264
  Sterimol/B4: 10.1339  Sterimol/L: 15.4776 
 
 Surface and Volume Properties
  Accessible surface: 665.495  Positive charged surface: 466.206  Negative charged surface: 199.29  Volume: 382.5
  Hydrophobic surface: 536.093  Hydrophilic surface: 129.402
 
 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.