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


NCID-ZINC01654028

 MMsINC code: MMs02292879
Type: Neutral
Formula: C16H15N3O5S
SMILES:   S1(=O)(=O)N(C(=O)c2cc([N+](=O)[O-])cnc12)c1ccc(cc1)CCCC
InChI:   InChI=1/C16H15N3O5S/c1-2-3-4-11-5-7-12(8-6-11)18-16(20)14-9-13(19(21)22)10-17-15(14)25(18,23)24/h5-10H,2-4H2,1H3

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)=96.7895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.378 g/mol  logS: -5.51326  SlogP: 2.68147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318794  Sterimol/B1: 2.2665  Sterimol/B2: 4.1808  Sterimol/B3: 4.33845
  Sterimol/B4: 4.63967  Sterimol/L: 19.9695 
 
 Surface and Volume Properties
  Accessible surface: 575.505  Positive charged surface: 288.238  Negative charged surface: 287.267  Volume: 302.75
  Hydrophobic surface: 352.2  Hydrophilic surface: 223.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.