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


CHEMBRIDGE-ZINC00435797

 MMsINC code: MMs00614290
Type: Neutral
Formula: C17H19NO3S2
SMILES:   s1c2c(CCCC2)c(C(OC(C)C)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C17H19NO3S2/c1-10(2)21-17(20)14-11-6-3-4-7-12(11)23-16(14)18-15(19)13-8-5-9-22-13/h5,8-10H,3-4,6-7H2,1-2H3,(H,18,19)

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)=60.2236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -5.25151  SlogP: 4.50584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428199  Sterimol/B1: 3.27949  Sterimol/B2: 3.3768  Sterimol/B3: 3.56127
  Sterimol/B4: 8.99687  Sterimol/L: 15.5606 
 
 Surface and Volume Properties
  Accessible surface: 584.131  Positive charged surface: 337.842  Negative charged surface: 246.29  Volume: 319.25
  Hydrophobic surface: 484.902  Hydrophilic surface: 99.229
 
 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.