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


COMGENEX-ZINC06740724

 MMsINC code: MMs01199559
Type: Neutral
Formula: C22H20N2O2S2
SMILES:   S1CC(=O)N(C1c1ccccc1NC(=O)Cc1sccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H20N2O2S2/c1-15-8-10-16(11-9-15)24-21(26)14-28-22(24)18-6-2-3-7-19(18)23-20(25)13-17-5-4-12-27-17/h2-12,22H,13-14H2,1H3,(H,23,25)/t22-/m1/s1

Download   format file 
Drug Similarity  |  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)=124.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -6.58238  SlogP: 5.11179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137208  Sterimol/B1: 2.14726  Sterimol/B2: 3.3838  Sterimol/B3: 6.11005
  Sterimol/B4: 9.71192  Sterimol/L: 16.924 
 
 Surface and Volume Properties
  Accessible surface: 659.981  Positive charged surface: 360.319  Negative charged surface: 299.662  Volume: 380.125
  Hydrophobic surface: 563.88  Hydrophilic surface: 96.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.