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


ANALYTICONDISCOVERY-ZINC03840666

 MMsINC code: MMs00027495
Type: Neutral
Formula: C23H32N2O3S2
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCOC)C)C(c2nc1-c1ccsc1)C)C
InChI:   InChI=1/C23H32N2O3S2/c1-13(21(27)24-8-9-28-4)16-5-7-23(3)11-17-19(14(2)18(23)20(16)26)25-22(30-17)15-6-10-29-12-15/h6,10,12-14,16,18,20,26H,5,7-9,11H2,1-4H3,(H,24,27)/t13-,14-,16+,18+,20-,23-/m0/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)=126.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.652 g/mol  logS: -5.12683  SlogP: 4.32327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123366  Sterimol/B1: 1.969  Sterimol/B2: 3.63305  Sterimol/B3: 6.6999
  Sterimol/B4: 7.20836  Sterimol/L: 19.6148 
 
 Surface and Volume Properties
  Accessible surface: 708.915  Positive charged surface: 459.814  Negative charged surface: 249.101  Volume: 422.75
  Hydrophobic surface: 593.385  Hydrophilic surface: 115.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.