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


ENAMINE-ZINC03459946

 MMsINC code: MMs01456621
Type: Neutral
Formula: C19H18N4S2
SMILES:   s1c2c(nc1C1N(CCC1)c1ncnc3sc(C)c(c13)C)cccc2
InChI:   InChI=1/C19H18N4S2/c1-11-12(2)24-19-16(11)17(20-10-21-19)23-9-5-7-14(23)18-22-13-6-3-4-8-15(13)25-18/h3-4,6,8,10,14H,5,7,9H2,1-2H3/t14-/m1/s1

Download   format file 
Drug Similarity  |  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)=126.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.513 g/mol  logS: -6.10241  SlogP: 5.35484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27562  Sterimol/B1: 2.24867  Sterimol/B2: 4.97066  Sterimol/B3: 6.62694
  Sterimol/B4: 7.14731  Sterimol/L: 12.7079 
 
 Surface and Volume Properties
  Accessible surface: 578.56  Positive charged surface: 351.325  Negative charged surface: 223.97  Volume: 336.625
  Hydrophobic surface: 490.978  Hydrophilic surface: 87.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.