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


ASINEX-ZINC00293940

 MMsINC code: MMs00111527
Type: Neutral
Formula: C18H15NO3S
SMILES:   S(=O)(=O)(\N=C\c1c2c(ccc1O)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C18H15NO3S/c1-13-6-9-15(10-7-13)23(21,22)19-12-17-16-5-3-2-4-14(16)8-11-18(17)20/h2-12,20H,1H3/b19-12+

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)=78.3557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.388 g/mol  logS: -5.52256  SlogP: 3.66162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401787  Sterimol/B1: 3.59874  Sterimol/B2: 3.66357  Sterimol/B3: 4.18288
  Sterimol/B4: 5.16189  Sterimol/L: 17.7726 
 
 Surface and Volume Properties
  Accessible surface: 562.478  Positive charged surface: 287.89  Negative charged surface: 263.961  Volume: 297.125
  Hydrophobic surface: 457.599  Hydrophilic surface: 104.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.