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


ENAMINE-ZINC03454448

 MMsINC code: MMs01453089
Type: Neutral
Formula: C20H30N2O4S
SMILES:   S1(=O)(=O)CC(N(C(=O)C(NC(=O)c2ccc(cc2)C(C)(C)C)C)CC)CC1
InChI:   InChI=1/C20H30N2O4S/c1-6-22(17-11-12-27(25,26)13-17)19(24)14(2)21-18(23)15-7-9-16(10-8-15)20(3,4)5/h7-10,14,17H,6,11-13H2,1-5H3,(H,21,23)/t14-,17-/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)=103.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.536 g/mol  logS: -4.73337  SlogP: 2.138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615866  Sterimol/B1: 2.27975  Sterimol/B2: 2.52362  Sterimol/B3: 5.5561
  Sterimol/B4: 8.30977  Sterimol/L: 17.9106 
 
 Surface and Volume Properties
  Accessible surface: 671.918  Positive charged surface: 399.72  Negative charged surface: 272.198  Volume: 380.625
  Hydrophobic surface: 461.582  Hydrophilic surface: 210.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.