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


IFLAB-ZINC04341936

 MMsINC code: MMs02045429
Type: Neutral
Formula: C23H22N4O2S
SMILES:   S1Cc2c(nn(-c3cc(ccc3)C)c2NC(=O)C2CC(=O)N(C2)c2ccccc2)C1
InChI:   InChI=1/C23H22N4O2S/c1-15-6-5-9-18(10-15)27-22(19-13-30-14-20(19)25-27)24-23(29)16-11-21(28)26(12-16)17-7-3-2-4-8-17/h2-10,16H,11-14H2,1H3,(H,24,29)/t16-/m1/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)=135.397 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: 0.136953  Sterimol/B1: 2.39565  Sterimol/B2: 2.58469  Sterimol/B3: 6.40067
  Sterimol/B4: 9.71537  Sterimol/L: 17.2389 
 
 Surface and Volume Properties
  Accessible surface: 687.288  Positive charged surface: 397.649  Negative charged surface: 289.638  Volume: 392.625
  Hydrophobic surface: 559.456  Hydrophilic surface: 127.832
 
 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.