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


CHEMBRIDGE-ZINC00467989

 MMsINC code: MMs00625614
Type: Neutral
Formula: C18H18N2OS2
SMILES:   s1c2cc(NC(=O)CC)ccc2nc1SCc1cc(ccc1)C
InChI:   InChI=1/C18H18N2OS2/c1-3-17(21)19-14-7-8-15-16(10-14)23-18(20-15)22-11-13-6-4-5-12(2)9-13/h4-10H,3,11H2,1-2H3,(H,19,21)

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)=55.4371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -6.34617  SlogP: 5.51192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342503  Sterimol/B1: 2.46488  Sterimol/B2: 3.26983  Sterimol/B3: 3.918
  Sterimol/B4: 5.06755  Sterimol/L: 20.7188 
 
 Surface and Volume Properties
  Accessible surface: 618.77  Positive charged surface: 356.865  Negative charged surface: 261.905  Volume: 324
  Hydrophobic surface: 497.297  Hydrophilic surface: 121.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.