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


PUBCHEM-ZINC00690242

 MMsINC code: MMs02728405
Type: Neutral
Formula: C22H28N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccccc1C)C1CC1)CC(=O)NC(CC)C
InChI:   InChI=1/C22H28N4O3S/c1-4-15(3)23-19(27)11-16-13-30-22(24-16)25-20(28)12-26(17-9-10-17)21(29)18-8-6-5-7-14(18)2/h5-8,13,15,17H,4,9-12H2,1-3H3,(H,23,27)(H,24,25,28)/t15-/m0/s1

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)=126.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.557 g/mol  logS: -5.13583  SlogP: 3.15199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876497  Sterimol/B1: 3.31138  Sterimol/B2: 5.44619  Sterimol/B3: 5.6269
  Sterimol/B4: 5.64378  Sterimol/L: 19.212 
 
 Surface and Volume Properties
  Accessible surface: 735.627  Positive charged surface: 477.41  Negative charged surface: 258.217  Volume: 414.25
  Hydrophobic surface: 557.822  Hydrophilic surface: 177.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.