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


PUBCHEM-ZINC06657308

 MMsINC code: MMs03837049
Type: Neutral
Formula: C19H23NO3S
SMILES:   s1c(ccc1C)C(N1CCCC1C(O)=O)c1ccccc1OCC
InChI:   InChI=1/C19H23NO3S/c1-3-23-16-9-5-4-7-14(16)18(17-11-10-13(2)24-17)20-12-6-8-15(20)19(21)22/h4-5,7,9-11,15,18H,3,6,8,12H2,1-2H3,(H,21,22)/t15-,18-/m1/s1

Download   format file 
Drug Similarity  |  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)=98.1215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.463 g/mol  logS: -4.0701  SlogP: 4.18912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.374883  Sterimol/B1: 1.97926  Sterimol/B2: 2.85687  Sterimol/B3: 8.12716
  Sterimol/B4: 8.22026  Sterimol/L: 13.1782 
 
 Surface and Volume Properties
  Accessible surface: 584.316  Positive charged surface: 397.711  Negative charged surface: 186.606  Volume: 334
  Hydrophobic surface: 498.927  Hydrophilic surface: 85.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03837050
PUBCHEM-ZINC06657308