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


PUBCHEM-ZINC06351599

 MMsINC code: MMs03681643
Type: Neutral
Formula: C19H23NO3S
SMILES:   s1cc(cc1C(N1CCCC1C(O)=O)c1cc(OCC)ccc1)C
InChI:   InChI=1/C19H23NO3S/c1-3-23-15-7-4-6-14(11-15)18(17-10-13(2)12-24-17)20-9-5-8-16(20)19(21)22/h4,6-7,10-12,16,18H,3,5,8-9H2,1-2H3,(H,21,22)/t16-,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)=103.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.463 g/mol  logS: -3.91718  SlogP: 4.18912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151471  Sterimol/B1: 2.73991  Sterimol/B2: 5.78944  Sterimol/B3: 5.81947
  Sterimol/B4: 6.77122  Sterimol/L: 14.5901 
 
 Surface and Volume Properties
  Accessible surface: 585.535  Positive charged surface: 386.51  Negative charged surface: 199.025  Volume: 334
  Hydrophobic surface: 499.934  Hydrophilic surface: 85.601
 
 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: no related molecules available.