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


PUBCHEM-ZINC03753036

 MMsINC code: MMs03070518
Type: Neutral
Formula: C19H23NO2S
SMILES:   s1cc(cc1C(N1CCCCC1C(O)=O)c1ccc(cc1)C)C
InChI:   InChI=1/C19H23NO2S/c1-13-6-8-15(9-7-13)18(17-11-14(2)12-23-17)20-10-4-3-5-16(20)19(21)22/h6-9,11-12,16,18H,3-5,10H2,1-2H3,(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)=120.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.464 g/mol  logS: -4.21528  SlogP: 4.48894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33253  Sterimol/B1: 2.13623  Sterimol/B2: 4.03525  Sterimol/B3: 5.67863
  Sterimol/B4: 9.19812  Sterimol/L: 13.9491 
 
 Surface and Volume Properties
  Accessible surface: 565.147  Positive charged surface: 350.299  Negative charged surface: 214.848  Volume: 319.25
  Hydrophobic surface: 491.385  Hydrophilic surface: 73.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.