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


IBS-ZINC05204872

 MMsINC code: MMs01929407
Type: Neutral
Formula: C21H27N3O2S
SMILES:   S(CCN1CCOCC1)c1nc(nc2CC(OCc12)(C)C)-c1ccccc1
InChI:   InChI=1/C21H27N3O2S/c1-21(2)14-18-17(15-26-21)20(27-13-10-24-8-11-25-12-9-24)23-19(22-18)16-6-4-3-5-7-16/h3-7H,8-15H2,1-2H3

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)=89.0815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.532 g/mol  logS: -5.60284  SlogP: 3.68557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403403  Sterimol/B1: 2.04937  Sterimol/B2: 2.57734  Sterimol/B3: 4.6736
  Sterimol/B4: 9.88856  Sterimol/L: 17.5473 
 
 Surface and Volume Properties
  Accessible surface: 663.301  Positive charged surface: 471.036  Negative charged surface: 187.14  Volume: 377
  Hydrophobic surface: 539.234  Hydrophilic surface: 124.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01929408
IBS-ZINC05204872