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


PUBCHEM-ZINC05274238

 MMsINC code: MMs03229378
Type: Neutral
Formula: C22H21N5OS
SMILES:   S=C(NC(=O)c1ccncc1)NCCn1c2c(c3c1nc(cc3C)C)cccc2
InChI:   InChI=1/C22H21N5OS/c1-14-13-15(2)25-20-19(14)17-5-3-4-6-18(17)27(20)12-11-24-22(29)26-21(28)16-7-9-23-10-8-16/h3-10,13H,11-12H2,1-2H3,(H2,24,26,28,29)

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)=106.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.51 g/mol  logS: -6.80008  SlogP: 3.77224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044154  Sterimol/B1: 3.7084  Sterimol/B2: 4.60869  Sterimol/B3: 5.74418
  Sterimol/B4: 7.04493  Sterimol/L: 19.634 
 
 Surface and Volume Properties
  Accessible surface: 692.836  Positive charged surface: 424.884  Negative charged surface: 256.029  Volume: 382.125
  Hydrophobic surface: 559.361  Hydrophilic surface: 133.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.