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


AURORAFEINCHEMIE-ZINC05784605

 MMsINC code: MMs00476450
Type: Neutral
Formula: C16H15N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(OCc1ccccc1)=O)C
InChI:   InChI=1/C16H15N3O4S2/c1-11(16(20)23-10-12-6-3-2-4-7-12)19-25(21,22)14-9-5-8-13-15(14)18-24-17-13/h2-9,11,19H,10H2,1H3/t11-/m0/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)=63.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.445 g/mol  logS: -4.23589  SlogP: 2.2112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103922  Sterimol/B1: 4.15528  Sterimol/B2: 4.16302  Sterimol/B3: 5.00269
  Sterimol/B4: 5.0036  Sterimol/L: 16.2697 
 
 Surface and Volume Properties
  Accessible surface: 595.222  Positive charged surface: 330.856  Negative charged surface: 264.365  Volume: 316
  Hydrophobic surface: 363.491  Hydrophilic surface: 231.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.