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


CHEMBLOCK-ZINC01102490

 MMsINC code: MMs00516473
Type: Neutral
Formula: C21H25NO3S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)c1ccc(cc1)C)CC
InChI:   InChI=1/C21H25NO3S/c1-4-14-8-11-16-17(12-14)26-20(18(16)21(24)25-5-2)22-19(23)15-9-6-13(3)7-10-15/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3,(H,22,23)/t14-/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)=83.8088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.501 g/mol  logS: -6.62199  SlogP: 5.00036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353075  Sterimol/B1: 2.44376  Sterimol/B2: 2.66307  Sterimol/B3: 4.69855
  Sterimol/B4: 9.74206  Sterimol/L: 18.7819 
 
 Surface and Volume Properties
  Accessible surface: 665.953  Positive charged surface: 422.466  Negative charged surface: 243.486  Volume: 363.5
  Hydrophobic surface: 558.18  Hydrophilic surface: 107.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.