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


IBS-ZINC04825367

 MMsINC code: MMs01899027
Type: Neutral
Formula: C17H19NO3S
SMILES:   s1cc(-c2ccc(cc2C)C)c(C(O)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C17H19NO3S/c1-9(2)15(19)18-16-14(17(20)21)13(8-22-16)12-6-5-10(3)7-11(12)4/h5-9H,1-4H3,(H,18,19)(H,20,21)

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)=80.4743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -5.3065  SlogP: 4.32464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524857  Sterimol/B1: 3.65331  Sterimol/B2: 4.07757  Sterimol/B3: 4.33372
  Sterimol/B4: 4.43673  Sterimol/L: 17.213 
 
 Surface and Volume Properties
  Accessible surface: 560.714  Positive charged surface: 324.757  Negative charged surface: 235.957  Volume: 301.5
  Hydrophobic surface: 421.768  Hydrophilic surface: 138.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01899028
IBS-ZINC04825367