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


ANALYTICONDISCOVERY-ZINC04222562

 MMsINC code: MMs00031022
Type: Neutral
Formula: C25H33N3O3S
SMILES:   s1c2c(nc1NCC=C)C(CC(=O)Nc1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
InChI:   InChI=1/C25H33N3O3S/c1-4-12-26-23-28-22-17(13-21(31)27-16-8-6-5-7-9-16)24(2)11-10-20(30)25(3,15-29)19(24)14-18(22)32-23/h4-9,17,19-20,29-30H,1,10-15H2,2-3H3,(H,26,28)(H,27,31)/t17-,19+,20-,24+,25+/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)=194.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.623 g/mol  logS: -4.51987  SlogP: 4.18527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850476  Sterimol/B1: 2.12113  Sterimol/B2: 4.99364  Sterimol/B3: 5.72698
  Sterimol/B4: 7.89574  Sterimol/L: 16.7156 
 
 Surface and Volume Properties
  Accessible surface: 723.84  Positive charged surface: 476.716  Negative charged surface: 247.124  Volume: 433.375
  Hydrophobic surface: 497.215  Hydrophilic surface: 226.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.