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


IFLAB-ZINC01266479

MMsINC code: MMs01983984

Type: Neutral
Formula: C17H14N2O3S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CC(=O)Nc2cc(OC)ccc2)C1=S
InChI:   InChI=1/C17H14N2O3S3/c1-22-12-5-2-4-11(8-12)18-15(20)10-19-16(21)14(25-17(19)23)9-13-6-3-7-24-13/h2-9H,10H2,1H3,(H,18,20)/b14-9-

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)=96.5982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.508 g/mol  logS: -6.09143  SlogP: 3.5966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601303  Sterimol/B1: 2.48435  Sterimol/B2: 3.05746  Sterimol/B3: 5.51089
  Sterimol/B4: 6.51402  Sterimol/L: 19.7265 
 
 Surface and Volume Properties
  Accessible surface: 617.422  Positive charged surface: 311.102  Negative charged surface: 306.32  Volume: 333.625
  Hydrophobic surface: 437.285  Hydrophilic surface: 180.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.