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


IFLAB-ZINC02722546

MMsINC code: MMs02002172

Type: Neutral
Formula: C27H30N4OS
SMILES:   S=C(Nc1ccc(cc1C)C)N(Cc1cccnc1)CCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C27H30N4OS/c1-18-7-9-25(19(2)14-18)30-27(33)31(17-21-6-5-12-28-16-21)13-11-23-20(3)29-26-10-8-22(32-4)15-24(23)26/h5-10,12,14-16,29H,11,13,17H2,1-4H3,(H,30,33)

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)=135.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.63 g/mol  logS: -6.40297  SlogP: 6.20483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813747  Sterimol/B1: 3.60882  Sterimol/B2: 4.2334  Sterimol/B3: 5.22513
  Sterimol/B4: 8.94782  Sterimol/L: 19.9168 
 
 Surface and Volume Properties
  Accessible surface: 766.08  Positive charged surface: 501.973  Negative charged surface: 259.081  Volume: 461
  Hydrophobic surface: 671.602  Hydrophilic surface: 94.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.