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


IFLAB-ZINC04341924

 MMsINC code: MMs02045417
Type: Neutral
Formula: C23H22N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C2CC(=O)N(C2)c2ccc(cc2)C)C1
InChI:   InChI=1/C23H22N4O2S/c1-15-7-9-17(10-8-15)26-12-16(11-21(26)28)23(29)24-22-19-13-30-14-20(19)25-27(22)18-5-3-2-4-6-18/h2-10,16H,11-14H2,1H3,(H,24,29)/t16-/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)=134.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -5.4445  SlogP: 4.45192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523316  Sterimol/B1: 2.93072  Sterimol/B2: 4.83785  Sterimol/B3: 5.84057
  Sterimol/B4: 6.85186  Sterimol/L: 19.055 
 
 Surface and Volume Properties
  Accessible surface: 694.196  Positive charged surface: 395.88  Negative charged surface: 298.316  Volume: 389.5
  Hydrophobic surface: 558.308  Hydrophilic surface: 135.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.