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


CHEMDIV-ZINC06818543

 MMsINC code: MMs01042056
Type: Neutral
Formula: C21H17N5O2S
SMILES:   S(CC(=O)Nc1ccccc1)C1=Nc2nccnc2C(=O)N1Cc1ccccc1
InChI:   InChI=1/C21H17N5O2S/c27-17(24-16-9-5-2-6-10-16)14-29-21-25-19-18(22-11-12-23-19)20(28)26(21)13-15-7-3-1-4-8-15/h1-12H,13-14H2,(H,24,27)

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)=112.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.466 g/mol  logS: -4.84553  SlogP: 3.7584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434859  Sterimol/B1: 2.23896  Sterimol/B2: 2.24426  Sterimol/B3: 5.18216
  Sterimol/B4: 11.1771  Sterimol/L: 17.0433 
 
 Surface and Volume Properties
  Accessible surface: 657.353  Positive charged surface: 408.61  Negative charged surface: 248.743  Volume: 368.25
  Hydrophobic surface: 506.24  Hydrophilic surface: 151.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.