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


CHEMBLOCK-ZINC04594071

 MMsINC code: MMs00560356
Type: Neutral
Formula: C24H31NO4S
SMILES:   S(=O)(=O)(NC(CC(OCC)=O)c1ccc(cc1)C)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C24H31NO4S/c1-3-29-24(26)17-23(21-11-9-18(2)10-12-21)25-30(27,28)22-15-13-20(14-16-22)19-7-5-4-6-8-19/h9-16,19,23,25H,3-8,17H2,1-2H3/t23-/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)=40.2876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.581 g/mol  logS: -7.02996  SlogP: 5.11102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190849  Sterimol/B1: 2.38384  Sterimol/B2: 2.7559  Sterimol/B3: 8.21193
  Sterimol/B4: 10.4456  Sterimol/L: 17.5713 
 
 Surface and Volume Properties
  Accessible surface: 737.505  Positive charged surface: 484.447  Negative charged surface: 253.058  Volume: 419.75
  Hydrophobic surface: 623.304  Hydrophilic surface: 114.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.