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


PUBCHEM-ZINC00586605

 MMsINC code: MMs02710926
Type: Neutral
Formula: C21H22N2O2S2
SMILES:   S(C=1N(COCc2ccccc2)C(=S)NC(=O)C=1C(C)C)c1ccccc1
InChI:   InChI=1/C21H22N2O2S2/c1-15(2)18-19(24)22-21(26)23(14-25-13-16-9-5-3-6-10-16)20(18)27-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,22,24,26)

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)=68.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -7.61289  SlogP: 4.8037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162865  Sterimol/B1: 2.24286  Sterimol/B2: 2.35678  Sterimol/B3: 7.62666
  Sterimol/B4: 9.84633  Sterimol/L: 15.0181 
 
 Surface and Volume Properties
  Accessible surface: 641.741  Positive charged surface: 344.062  Negative charged surface: 297.68  Volume: 379
  Hydrophobic surface: 460.626  Hydrophilic surface: 181.115
 
 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.