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


CHEMBLOCK-ZINC00173368

 MMsINC code: MMs00502026
Type: Neutral
Formula: C13H13NO3S2
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C13H13NO3S2/c1-7-8(2)19-12(10(7)13(16)17-3)14-11(15)9-5-4-6-18-9/h4-6H,1-3H3,(H,14,15)

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)=59.9282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.383 g/mol  logS: -3.98214  SlogP: 3.46534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232082  Sterimol/B1: 3.01741  Sterimol/B2: 3.09905  Sterimol/B3: 5.40956
  Sterimol/B4: 5.78148  Sterimol/L: 14.3541 
 
 Surface and Volume Properties
  Accessible surface: 513.441  Positive charged surface: 265.807  Negative charged surface: 247.634  Volume: 260.375
  Hydrophobic surface: 444.326  Hydrophilic surface: 69.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.