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


NCID-ZINC01615490

 MMsINC code: MMs02265148
Type: Neutral
Formula: C21H33NO4S
SMILES:   S(=O)(=O)(NC1(CCC(CC1)C(C)(C)C)CCC(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C21H33NO4S/c1-16-6-8-18(9-7-16)27(24,25)22-21(15-12-19(23)26-5)13-10-17(11-14-21)20(2,3)4/h6-9,17,22H,10-15H2,1-5H3/t17-,21-

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)=91.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.564 g/mol  logS: -5.72066  SlogP: 4.20162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234832  Sterimol/B1: 2.35109  Sterimol/B2: 5.17956  Sterimol/B3: 6.59395
  Sterimol/B4: 7.01494  Sterimol/L: 14.6459 
 
 Surface and Volume Properties
  Accessible surface: 615.599  Positive charged surface: 410.479  Negative charged surface: 205.119  Volume: 388
  Hydrophobic surface: 465.586  Hydrophilic surface: 150.013
 
 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.