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


IBS-ZINC04318647

 MMsINC code: MMs01884608
Type: Neutral
Formula: C16H16N2O5S2
SMILES:   s1cccc1CN(C(=O)c1ccccc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChI:   InChI=1/C16H16N2O5S2/c19-16(14-5-1-2-6-15(14)18(20)21)17(10-13-4-3-8-24-13)12-7-9-25(22,23)11-12/h1-6,8,12H,7,9-11H2/t12-/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)=85.7576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.445 g/mol  logS: -4.2516  SlogP: 2.7522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232789  Sterimol/B1: 2.46907  Sterimol/B2: 2.81855  Sterimol/B3: 6.11038
  Sterimol/B4: 8.40732  Sterimol/L: 13.8889 
 
 Surface and Volume Properties
  Accessible surface: 534.741  Positive charged surface: 253  Negative charged surface: 281.741  Volume: 317.875
  Hydrophobic surface: 382.485  Hydrophilic surface: 152.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.