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


PUBCHEM-ZINC06196956

 MMsINC code: MMs03602470
Type: Neutral
Formula: C28H30N6O3S
SMILES:   s1cccc1CN(C(C1=Cc2cc(OCC)ccc2NC1=O)c1nnnn1CCOC)Cc1ccccc1
InChI:   InChI=1/C28H30N6O3S/c1-3-37-22-11-12-25-21(16-22)17-24(28(35)29-25)26(27-30-31-32-34(27)13-14-36-2)33(19-23-10-7-15-38-23)18-20-8-5-4-6-9-20/h4-12,15-17,26H,3,13-14,18-19H2,1-2H3,(H,29,35)/t26-/m1/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)=159.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.653 g/mol  logS: -5.42968  SlogP: 5.4536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115981  Sterimol/B1: 4.37965  Sterimol/B2: 4.70839  Sterimol/B3: 5.11377
  Sterimol/B4: 9.05371  Sterimol/L: 18.5444 
 
 Surface and Volume Properties
  Accessible surface: 756.626  Positive charged surface: 504.822  Negative charged surface: 235.152  Volume: 494.375
  Hydrophobic surface: 653.527  Hydrophilic surface: 103.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03602471
PUBCHEM-ZINC06196956