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


IFLAB-ZINC05298864

 MMsINC code: MMs02089262
Type: Neutral
Formula: C15H16N2O5S3
SMILES:   s1ccc(C(OC)=O)c1NC(=O)C1N(S(=O)(=O)c2sccc2)CCC1
InChI:   InChI=1/C15H16N2O5S3/c1-22-15(19)10-6-9-24-14(10)16-13(18)11-4-2-7-17(11)25(20,21)12-5-3-8-23-12/h3,5-6,8-9,11H,2,4,7H2,1H3,(H,16,18)/t11-/m0/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)=77.7858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.5 g/mol  logS: -4.159  SlogP: 2.388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19926  Sterimol/B1: 2.28798  Sterimol/B2: 4.4792  Sterimol/B3: 6.60599
  Sterimol/B4: 7.27242  Sterimol/L: 15.0681 
 
 Surface and Volume Properties
  Accessible surface: 608.764  Positive charged surface: 337.035  Negative charged surface: 271.729  Volume: 325.5
  Hydrophobic surface: 515.906  Hydrophilic surface: 92.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.