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


CHEMBLOCK-ZINC04619166

 MMsINC code: MMs00562616
Type: Neutral
Formula: C25H26N2O2S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C25H26N2O2S/c1-30-18-17-22(26-24(28)21-15-9-4-10-16-21)25(29)27-23(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-23H,17-18H2,1H3,(H,26,28)(H,27,29)/t22-/m0/s1

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)=100.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -6.43303  SlogP: 4.5394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106176  Sterimol/B1: 2.52774  Sterimol/B2: 4.34291  Sterimol/B3: 4.87863
  Sterimol/B4: 11.0071  Sterimol/L: 17.2658 
 
 Surface and Volume Properties
  Accessible surface: 741.121  Positive charged surface: 400.408  Negative charged surface: 340.712  Volume: 418.375
  Hydrophobic surface: 653.331  Hydrophilic surface: 87.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.