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


NCID-ZINC01727723

 MMsINC code: MMs02351242
Type: Neutral
Formula: C22H17NO3S
SMILES:   S(=O)(=O)(NC(=O)c1c2c(cc3c1cccc3)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C22H17NO3S/c1-15-10-12-18(13-11-15)27(25,26)23-22(24)21-19-8-4-2-6-16(19)14-17-7-3-5-9-20(17)21/h2-14H,1H3,(H,23,24)

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)=63.2607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.448 g/mol  logS: -7.80764  SlogP: 4.42012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070313  Sterimol/B1: 2.9494  Sterimol/B2: 5.13724  Sterimol/B3: 5.7952
  Sterimol/B4: 6.07393  Sterimol/L: 16.3783 
 
 Surface and Volume Properties
  Accessible surface: 595.264  Positive charged surface: 283.391  Negative charged surface: 290.927  Volume: 345
  Hydrophobic surface: 504.769  Hydrophilic surface: 90.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.