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


PUBCHEM-ZINC00203568

 MMsINC code: MMs02639057
Type: Neutral
Formula: C18H17NO3S
SMILES:   S1CC(=O)N(CCc2ccccc2)C1c1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H17NO3S/c20-16-12-23-17(14-6-8-15(9-7-14)18(21)22)19(16)11-10-13-4-2-1-3-5-13/h1-9,17H,10-12H2,(H,21,22)/t17-/m0/s1

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)=57.0251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.404 g/mol  logS: -4.24524  SlogP: 3.29697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1478  Sterimol/B1: 2.65138  Sterimol/B2: 3.21901  Sterimol/B3: 4.30322
  Sterimol/B4: 9.17243  Sterimol/L: 13.5026 
 
 Surface and Volume Properties
  Accessible surface: 562.847  Positive charged surface: 314.687  Negative charged surface: 248.159  Volume: 305.125
  Hydrophobic surface: 391.862  Hydrophilic surface: 170.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02639058
PUBCHEM-ZINC00203568