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


IFLAB-ZINC04496635

 MMsINC code: MMs02054574
Type: Neutral
Formula: C14H14N2O2S2
SMILES:   s1c(C(=O)C)c(nc1NC(=O)CSc1ccccc1)C
InChI:   InChI=1/C14H14N2O2S2/c1-9-13(10(2)17)20-14(15-9)16-12(18)8-19-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,15,16,18)

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)=62.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.41 g/mol  logS: -4.65266  SlogP: 3.38492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00585293  Sterimol/B1: 2.18691  Sterimol/B2: 2.37672  Sterimol/B3: 2.51208
  Sterimol/B4: 6.26115  Sterimol/L: 18.0974 
 
 Surface and Volume Properties
  Accessible surface: 540.873  Positive charged surface: 289.772  Negative charged surface: 251.101  Volume: 275.375
  Hydrophobic surface: 413.435  Hydrophilic surface: 127.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.