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


CHEMDIV-ZINC05141948

 MMsINC code: MMs00991549
Type: Neutral
Formula: C15H19N3O4S2
SMILES:   s1c2cc(S(=O)(=O)N(CC(=O)N3CCOCC3)C)ccc2nc1C
InChI:   InChI=1/C15H19N3O4S2/c1-11-16-13-4-3-12(9-14(13)23-11)24(20,21)17(2)10-15(19)18-5-7-22-8-6-18/h3-4,9H,5-8,10H2,1-2H3

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)=66.5534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.466 g/mol  logS: -2.3339  SlogP: 1.08402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10249  Sterimol/B1: 3.16629  Sterimol/B2: 3.33703  Sterimol/B3: 4.56341
  Sterimol/B4: 7.74522  Sterimol/L: 16.3632 
 
 Surface and Volume Properties
  Accessible surface: 577.327  Positive charged surface: 390.134  Negative charged surface: 187.193  Volume: 317
  Hydrophobic surface: 469.211  Hydrophilic surface: 108.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.