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


ENAMINE-ZINC03287534

 MMsINC code: MMs01351312
Type: Ionized
Formula: C20H20N5OS2+
SMILES:   s1c2c(nc1NC(=O)Cc1nc3SC=Cn3c1)CC[NH+](C2)Cc1ccccc1
InChI:   InChI=1/C20H19N5OS2/c26-18(10-15-12-25-8-9-27-20(25)21-15)23-19-22-16-6-7-24(13-17(16)28-19)11-14-4-2-1-3-5-14/h1-5,8-9,12H,6-7,10-11,13H2,(H,22,23,26)/p+1

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)=41.6408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.546 g/mol  logS: -4.85912  SlogP: 2.72864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542648  Sterimol/B1: 2.83288  Sterimol/B2: 3.1937  Sterimol/B3: 5.09658
  Sterimol/B4: 7.77211  Sterimol/L: 18.1817 
 
 Surface and Volume Properties
  Accessible surface: 679.141  Positive charged surface: 391.1  Negative charged surface: 288.041  Volume: 374.25
  Hydrophobic surface: 557.204  Hydrophilic surface: 121.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01351311
ENAMINE-ZINC03287534