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


CHEMBRIDGE-ZINC01120356

 MMsINC code: MMs00664294
Type: Neutral
Formula: C22H22N2O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)NCCc2ccccc2)c1NC(=O)c1sccc1
InChI:   InChI=1/C22H22N2O2S2/c25-20(18-11-6-14-27-18)24-22-19(16-9-4-5-10-17(16)28-22)21(26)23-13-12-15-7-2-1-3-8-15/h1-3,6-8,11,14H,4-5,9-10,12-13H2,(H,23,26)(H,24,25)

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)=71.3493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -6.19086  SlogP: 4.91311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338372  Sterimol/B1: 3.31815  Sterimol/B2: 3.48354  Sterimol/B3: 6.28932
  Sterimol/B4: 9.4285  Sterimol/L: 16.7643 
 
 Surface and Volume Properties
  Accessible surface: 701.807  Positive charged surface: 393.502  Negative charged surface: 308.305  Volume: 381.25
  Hydrophobic surface: 630.62  Hydrophilic surface: 71.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.