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


PUBCHEM-ZINC06357519

 MMsINC code: MMs03683868
Type: Neutral
Formula: C21H34N2O4S
SMILES:   S(=O)(=O)(NC(C(=O)NC1CCCCCCC1)CO)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H34N2O4S/c1-21(2,3)16-11-13-18(14-12-16)28(26,27)23-19(15-24)20(25)22-17-9-7-5-4-6-8-10-17/h11-14,17,19,23-24H,4-10,15H2,1-3H3,(H,22,25)/t19-/m1/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)=121.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.579 g/mol  logS: -5.71405  SlogP: 2.8524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602558  Sterimol/B1: 3.48499  Sterimol/B2: 4.06975  Sterimol/B3: 4.58751
  Sterimol/B4: 5.66097  Sterimol/L: 19.1451 
 
 Surface and Volume Properties
  Accessible surface: 683.039  Positive charged surface: 451.281  Negative charged surface: 231.758  Volume: 398.375
  Hydrophobic surface: 478.378  Hydrophilic surface: 204.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.