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


CHEMBRIDGE-ZINC01138461

 MMsINC code: MMs00669118
Type: Neutral
Formula: C21H25NO4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OCC)=O)c1NC(=O)CCc1ccccc1
InChI:   InChI=1/C21H25NO4S/c1-4-25-20(24)18-15-12-21(2,3)26-13-16(15)27-19(18)22-17(23)11-10-14-8-6-5-7-9-14/h5-9H,4,10-13H2,1-3H3,(H,22,23)

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)=95.1976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.5 g/mol  logS: -5.07962  SlogP: 4.61374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513859  Sterimol/B1: 2.52198  Sterimol/B2: 2.92857  Sterimol/B3: 4.63928
  Sterimol/B4: 10.1828  Sterimol/L: 19.5321 
 
 Surface and Volume Properties
  Accessible surface: 686.133  Positive charged surface: 436.889  Negative charged surface: 249.244  Volume: 371.125
  Hydrophobic surface: 539.649  Hydrophilic surface: 146.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.