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


PUBCHEM-ZINC04894162

 MMsINC code: MMs03182228
Type: Neutral
Formula: C21H22N6OS
SMILES:   S(C(C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C21H22N6OS/c1-3-27-16-7-5-4-6-14(16)15-10-13(8-9-17(15)27)24-20(28)12(2)29-21-25-18(22)11-19(23)26-21/h4-12H,3H2,1-2H3,(H,24,28)(H4,22,23,25,26)/t12-/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)=47.9361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.514 g/mol  logS: -6.6566  SlogP: 4.1545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333062  Sterimol/B1: 2.49738  Sterimol/B2: 3.27332  Sterimol/B3: 3.86533
  Sterimol/B4: 8.07363  Sterimol/L: 19.7664 
 
 Surface and Volume Properties
  Accessible surface: 684.641  Positive charged surface: 417.184  Negative charged surface: 255.924  Volume: 380.625
  Hydrophobic surface: 404.041  Hydrophilic surface: 280.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.