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


IFLAB-ZINC04942271

 MMsINC code: MMs02069404
Type: Neutral
Formula: C18H22N4O4S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCCC(C)C)C1
InChI:   InChI=1/C18H22N4O4S/c1-12(2)8-9-19-17(23)18(24)20-16-14-10-27(25,26)11-15(14)21-22(16)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,19,23)(H,20,24)

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)=130.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.464 g/mol  logS: -4.14418  SlogP: 1.9343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389849  Sterimol/B1: 3.12704  Sterimol/B2: 3.70976  Sterimol/B3: 6.6923
  Sterimol/B4: 7.45073  Sterimol/L: 16.7788 
 
 Surface and Volume Properties
  Accessible surface: 652.202  Positive charged surface: 392.371  Negative charged surface: 259.831  Volume: 350.625
  Hydrophobic surface: 449.703  Hydrophilic surface: 202.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.