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


CHEMBRIDGE-ZINC01481388

 MMsINC code: MMs00694530
Type: Tautomer
Formula: C20H14N2O3S
SMILES:   s1cccc1C1N(C(=O)C(=O)C1C(=O)c1ccccc1)c1ncccc1
InChI:   InChI=1/C20H14N2O3S/c23-18(13-7-2-1-3-8-13)16-17(14-9-6-12-26-14)22(20(25)19(16)24)15-10-4-5-11-21-15/h1-12,16-17H/t16-,17-/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)=84.3581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.409 g/mol  logS: -4.44459  SlogP: 3.3947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118216  Sterimol/B1: 3.43194  Sterimol/B2: 4.65729  Sterimol/B3: 4.79355
  Sterimol/B4: 6.0025  Sterimol/L: 15.3525 
 
 Surface and Volume Properties
  Accessible surface: 538.126  Positive charged surface: 290.914  Negative charged surface: 247.212  Volume: 325.125
  Hydrophobic surface: 434.886  Hydrophilic surface: 103.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs00694528
CHEMBRIDGE-ZINC01481388