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


CHEMBLOCK-ZINC04580447

 MMsINC code: MMs00559017
Type: Neutral
Formula: C24H28N2O3S
SMILES:   S(=O)(=O)(NCC12CC3CC(C1)CC(C2)C3)c1cc(ccc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C24H28N2O3S/c27-23(26-21-6-2-1-3-7-21)20-5-4-8-22(12-20)30(28,29)25-16-24-13-17-9-18(14-24)11-19(10-17)15-24/h1-8,12,17-19,25H,9-11,13-16H2,(H,26,27)/t17-,18+,19-,24-

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)=75.1119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -6.91057  SlogP: 4.4336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637643  Sterimol/B1: 2.65142  Sterimol/B2: 4.12935  Sterimol/B3: 4.44456
  Sterimol/B4: 8.69448  Sterimol/L: 18.9074 
 
 Surface and Volume Properties
  Accessible surface: 676.536  Positive charged surface: 420.272  Negative charged surface: 256.264  Volume: 396
  Hydrophobic surface: 569.783  Hydrophilic surface: 106.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.