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


COMGENEX-ZINC06777546

 MMsINC code: MMs01209919
Type: Neutral
Formula: C14H22N2O3S3
SMILES:   S1C(C)C(=O)N(CCN(S(=O)(=O)CCC)C)C1c1sccc1
InChI:   InChI=1/C14H22N2O3S3/c1-4-10-22(18,19)15(3)7-8-16-13(17)11(2)21-14(16)12-6-5-9-20-12/h5-6,9,11,14H,4,7-8,10H2,1-3H3/t11-,14+/m1/s1

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)=27.5387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.539 g/mol  logS: -2.99337  SlogP: 2.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214989  Sterimol/B1: 2.98397  Sterimol/B2: 4.92649  Sterimol/B3: 5.92947
  Sterimol/B4: 7.02281  Sterimol/L: 13.6229 
 
 Surface and Volume Properties
  Accessible surface: 584.237  Positive charged surface: 343.297  Negative charged surface: 240.94  Volume: 325
  Hydrophobic surface: 424.497  Hydrophilic surface: 159.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.