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


PUBCHEM-ZINC00695225

 MMsINC code: MMs02729855
Type: Neutral
Formula: C27H33N5O3S
SMILES:   S(=O)(=O)(N1CCCN(CC1)c1nc(nc(CC)c1Cc1ccccc1)C)c1ccc(NC(=O)C)
cc1
InChI:   InChI=1/C27H33N5O3S/c1-4-26-25(19-22-9-6-5-7-10-22)27(29-20(2)28-26)31-15-8-16-32(18-17-31)36(34,35)24-13-11-23(12-14-24)30-21(3)33/h5-7,9-14H,4,8,15-19H2,1-3H3,(H,30,33)

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)=187.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.659 g/mol  logS: -5.10475  SlogP: 3.79756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.48595  Sterimol/B1: 2.37057  Sterimol/B2: 4.89397  Sterimol/B3: 7.31089
  Sterimol/B4: 10.6469  Sterimol/L: 15.674 
 
 Surface and Volume Properties
  Accessible surface: 716.651  Positive charged surface: 471.798  Negative charged surface: 244.853  Volume: 477.25
  Hydrophobic surface: 572.443  Hydrophilic surface: 144.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.