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


KEYORGANICS-ZINC01404372

 MMsINC code: MMs02108663
Type: Neutral
Formula: C24H21N3O2S
SMILES:   S(=O)(=O)(Cc1nc(nc(NCc2ccccc2)c1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H21N3O2S/c28-30(29,22-14-8-3-9-15-22)18-21-16-23(25-17-19-10-4-1-5-11-19)27-24(26-21)20-12-6-2-7-13-20/h1-16H,17-18H2,(H,25,26,27)

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)=71.0582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -6.91053  SlogP: 5.2624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429688  Sterimol/B1: 3.579  Sterimol/B2: 3.83638  Sterimol/B3: 3.84043
  Sterimol/B4: 11.8177  Sterimol/L: 18.5673 
 
 Surface and Volume Properties
  Accessible surface: 720.697  Positive charged surface: 393.333  Negative charged surface: 322.239  Volume: 395.375
  Hydrophobic surface: 621.434  Hydrophilic surface: 99.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.