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


PUBCHEM-ZINC03150594

 MMsINC code: MMs03001676
Type: Neutral
Formula: C23H23N5OS
SMILES:   s1c2n(nc(c2cc1C(=O)N\N=C\c1ccc(N(C)C)cc1C)C)-c1ccccc1
InChI:   InChI=1/C23H23N5OS/c1-15-12-19(27(3)4)11-10-17(15)14-24-25-22(29)21-13-20-16(2)26-28(23(20)30-21)18-8-6-5-7-9-18/h5-14H,1-4H3,(H,25,29)/b24-14+

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)=167.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.537 g/mol  logS: -6.82463  SlogP: 4.53374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00750199  Sterimol/B1: 2.69473  Sterimol/B2: 2.8869  Sterimol/B3: 4.16138
  Sterimol/B4: 7.6532  Sterimol/L: 21.9159 
 
 Surface and Volume Properties
  Accessible surface: 723.578  Positive charged surface: 449.241  Negative charged surface: 268.498  Volume: 404.375
  Hydrophobic surface: 642.463  Hydrophilic surface: 81.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.