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


IFLAB-ZINC05241713

 MMsINC code: MMs02081372
Type: Neutral
Formula: C17H16N2O3S3
SMILES:   s1c2cc(NC(=O)c3ccc(S(=O)(=O)CC)cc3)ccc2nc1SC
InChI:   InChI=1/C17H16N2O3S3/c1-3-25(21,22)13-7-4-11(5-8-13)16(20)18-12-6-9-14-15(10-12)24-17(19-14)23-2/h4-10H,3H2,1-2H3,(H,18,20)

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)=69.9891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.524 g/mol  logS: -6.13102  SlogP: 4.0641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239405  Sterimol/B1: 2.4478  Sterimol/B2: 4.05319  Sterimol/B3: 4.50289
  Sterimol/B4: 4.60603  Sterimol/L: 21.632 
 
 Surface and Volume Properties
  Accessible surface: 636.393  Positive charged surface: 307.546  Negative charged surface: 328.848  Volume: 335.375
  Hydrophobic surface: 451.754  Hydrophilic surface: 184.639
 
 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.