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


CHEMDIV-ZINC04766051

 MMsINC code: MMs00951163
Type: Neutral
Formula: C26H33N5O4S2
SMILES:   s1c2N=CN(CC(=O)N3CCN(CC3)c3ccccc3)C(=O)c2c(S(=O)(=O)N2CC(CC(
C2)C)C)c1C
InChI:   InChI=1/C26H33N5O4S2/c1-18-13-19(2)15-31(14-18)37(34,35)24-20(3)36-25-23(24)26(33)30(17-27-25)16-22(32)29-11-9-28(10-12-29)21-7-5-4-6-8-21/h4-8,17-19H,9-16H2,1-3H3/t18-,19+

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)=163.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.713 g/mol  logS: -5.26856  SlogP: 3.18752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759327  Sterimol/B1: 3.05571  Sterimol/B2: 3.94879  Sterimol/B3: 5.51644
  Sterimol/B4: 8.72926  Sterimol/L: 19.2035 
 
 Surface and Volume Properties
  Accessible surface: 807.098  Positive charged surface: 526.212  Negative charged surface: 280.886  Volume: 492.875
  Hydrophobic surface: 636.541  Hydrophilic surface: 170.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.