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


ENAMINE-ZINC03388602

 MMsINC code: MMs01412217
Type: Neutral
Formula: C17H21N3O4S2
SMILES:   s1cc(nc1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C
InChI:   InChI=1/C17H21N3O4S2/c1-13-12-25-17(18-13)19-16(21)7-4-14-2-5-15(6-3-14)26(22,23)20-8-10-24-11-9-20/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,19,21)

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)=61.4463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.504 g/mol  logS: -3.28806  SlogP: 2.04369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304323  Sterimol/B1: 3.28699  Sterimol/B2: 3.61571  Sterimol/B3: 3.62221
  Sterimol/B4: 4.54633  Sterimol/L: 21.3736 
 
 Surface and Volume Properties
  Accessible surface: 656.83  Positive charged surface: 416.629  Negative charged surface: 240.201  Volume: 347.875
  Hydrophobic surface: 514.883  Hydrophilic surface: 141.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.