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


CHEMDIV-ZINC05028641

 MMsINC code: MMs00980116
Type: Neutral
Formula: C19H27N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(C(C)C)C(=O)NC3CCCCC3)ccc2nc1C
InChI:   InChI=1/C19H27N3O3S2/c1-12(2)18(19(23)21-14-7-5-4-6-8-14)22-27(24,25)15-9-10-16-17(11-15)26-13(3)20-16/h9-12,14,18,22H,4-8H2,1-3H3,(H,21,23)/t18-/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)=38.1517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.575 g/mol  logS: -4.27472  SlogP: 3.35652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913611  Sterimol/B1: 2.3209  Sterimol/B2: 3.18238  Sterimol/B3: 5.79782
  Sterimol/B4: 8.56034  Sterimol/L: 17.6948 
 
 Surface and Volume Properties
  Accessible surface: 657.961  Positive charged surface: 402.08  Negative charged surface: 255.881  Volume: 376.25
  Hydrophobic surface: 507.477  Hydrophilic surface: 150.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.