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


CHEMBRIDGE-ZINC01058061

 MMsINC code: MMs00655325
Type: Neutral
Formula: C20H22N4OS2
SMILES:   s1cccc1Cc1nnc(SCC(=O)Nc2cc(C)c(cc2)C)n1CC=C
InChI:   InChI=1/C20H22N4OS2/c1-4-9-24-18(12-17-6-5-10-26-17)22-23-20(24)27-13-19(25)21-16-8-7-14(2)15(3)11-16/h4-8,10-11H,1,9,12-13H2,2-3H3,(H,21,25)

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)=83.5653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.555 g/mol  logS: -6.38245  SlogP: 4.73041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560472  Sterimol/B1: 2.7616  Sterimol/B2: 5.31026  Sterimol/B3: 5.63755
  Sterimol/B4: 5.75829  Sterimol/L: 19.7653 
 
 Surface and Volume Properties
  Accessible surface: 691.176  Positive charged surface: 372.172  Negative charged surface: 319.004  Volume: 382.25
  Hydrophobic surface: 521.337  Hydrophilic surface: 169.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.