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


IBS-ZINC02418425

 MMsINC code: MMs01857609
Type: Neutral
Formula: C24H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1cc(OC)c(OC)cc1)cccc2)c1ccc(cc1C)C
InChI:   InChI=1/C24H24N4O4S/c1-15-9-12-22(16(2)13-15)33(29,30)28-24-23(26-18-7-5-6-8-19(18)27-24)25-17-10-11-20(31-3)21(14-17)32-4/h5-14H,1-4H3,(H,25,26)(H,27,28)

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)=143.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.546 g/mol  logS: -5.32391  SlogP: 4.80824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105994  Sterimol/B1: 2.27849  Sterimol/B2: 4.61648  Sterimol/B3: 7.36283
  Sterimol/B4: 7.77054  Sterimol/L: 18.3823 
 
 Surface and Volume Properties
  Accessible surface: 711.114  Positive charged surface: 449.42  Negative charged surface: 261.694  Volume: 422.5
  Hydrophobic surface: 589.08  Hydrophilic surface: 122.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.