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


MAYBRIDGE-ZINC00115820

 MMsINC code: MMs02134229
Type: Neutral
Formula: C17H19NO3S
SMILES:   s1cc(C)c(NC(=O)c2ccc(cc2)CCC)c1C(OC)=O
InChI:   InChI=1/C17H19NO3S/c1-4-5-12-6-8-13(9-7-12)16(19)18-14-11(2)10-22-15(14)17(20)21-3/h6-10H,4-5H2,1-3H3,(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)=79.7404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -5.2081  SlogP: 4.04789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039861  Sterimol/B1: 2.42744  Sterimol/B2: 4.01854  Sterimol/B3: 4.98081
  Sterimol/B4: 5.96958  Sterimol/L: 16.6872 
 
 Surface and Volume Properties
  Accessible surface: 579.615  Positive charged surface: 357.916  Negative charged surface: 221.699  Volume: 302.5
  Hydrophobic surface: 500.544  Hydrophilic surface: 79.071
 
 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.