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


CHEMDIV-ZINC04004694

 MMsINC code: MMs00922449
Type: Neutral
Formula: C24H24N4O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(OC)ccc1)c1cc2[nH]c(nc2cc1)-c1ccccc1
InChI:   InChI=1/C24H24N4O3S/c1-31-20-9-5-8-19(16-20)27-12-14-28(15-13-27)32(29,30)21-10-11-22-23(17-21)26-24(25-22)18-6-3-2-4-7-18/h2-11,16-17H,12-15H2,1H3,(H,25,26)

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)=153.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.547 g/mol  logS: -6.32477  SlogP: 3.7494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104656  Sterimol/B1: 2.10987  Sterimol/B2: 3.70475  Sterimol/B3: 5.17281
  Sterimol/B4: 10.394  Sterimol/L: 18.9187 
 
 Surface and Volume Properties
  Accessible surface: 717.125  Positive charged surface: 447.345  Negative charged surface: 269.78  Volume: 413.125
  Hydrophobic surface: 603.192  Hydrophilic surface: 113.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.