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


MAYBRIDGE-ZINC01032666

 MMsINC code: MMs02149927
Type: Neutral
Formula: C24H18N4O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)C1n2c(nc3c2cccc3)-c2c(N1)ccc
c2
InChI:   InChI=1/C24H18N4O3S/c25-32(29,30)16-11-9-15(10-12-16)21-13-14-22(31-21)24-26-18-6-2-1-5-17(18)23-27-19-7-3-4-8-20(19)28(23)24/h1-14,24,26H,(H2,25,29,30)/t24-/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)=76.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.499 g/mol  logS: -8.35154  SlogP: 4.6786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12632  Sterimol/B1: 2.35919  Sterimol/B2: 3.93601  Sterimol/B3: 5.0484
  Sterimol/B4: 9.49315  Sterimol/L: 17.6551 
 
 Surface and Volume Properties
  Accessible surface: 677.322  Positive charged surface: 356.428  Negative charged surface: 320.894  Volume: 393.875
  Hydrophobic surface: 500.409  Hydrophilic surface: 176.913
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02149928
MAYBRIDGE-ZINC01032666