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


PUBCHEM-ZINC06933499

 MMsINC code: MMs03906765
Type: Neutral
Formula: C20H27N3O4S
SMILES:   s1cc(nc1COC(=O)C(C)(C)C)-c1n(CC2OCCC2)c(C)c(c1)C(=O)N
InChI:   InChI=1/C20H27N3O4S/c1-12-14(18(21)24)8-16(23(12)9-13-6-5-7-26-13)15-11-28-17(22-15)10-27-19(25)20(2,3)4/h8,11,13H,5-7,9-10H2,1-4H3,(H2,21,24)/t13-/m1/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)=79.1516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -3.04247  SlogP: 3.82002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548471  Sterimol/B1: 2.40723  Sterimol/B2: 4.87381  Sterimol/B3: 5.3092
  Sterimol/B4: 7.38078  Sterimol/L: 18.2537 
 
 Surface and Volume Properties
  Accessible surface: 691.91  Positive charged surface: 453.894  Negative charged surface: 238.016  Volume: 385.25
  Hydrophobic surface: 487.644  Hydrophilic surface: 204.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.