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


ENAMINE-ZINC03237906

 MMsINC code: MMs01323087
Type: Neutral
Formula: C23H17N3OS2
SMILES:   S1c2c(N(c3c1cccc3)C(Sc1nc(c3c(n1)cc(cc3)C)C)=O)cccc2
InChI:   InChI=1/C23H17N3OS2/c1-14-11-12-16-15(2)24-22(25-17(16)13-14)29-23(27)26-18-7-3-5-9-20(18)28-21-10-6-4-8-19(21)26/h3-13H,1-2H3

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)=199.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -8.91918  SlogP: 6.76164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145507  Sterimol/B1: 2.98409  Sterimol/B2: 3.15173  Sterimol/B3: 5.09402
  Sterimol/B4: 7.27147  Sterimol/L: 17.5935 
 
 Surface and Volume Properties
  Accessible surface: 643.977  Positive charged surface: 344.63  Negative charged surface: 294.182  Volume: 374
  Hydrophobic surface: 539.934  Hydrophilic surface: 104.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.