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


IFLAB-ZINC04120099

 MMsINC code: MMs02017776
Type: Neutral
Formula: C18H17N3O4S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)C1=NCCN1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C18H17N3O4S/c1-25-16-4-2-3-14(11-16)17(22)20-10-9-19-18(20)26-12-13-5-7-15(8-6-13)21(23)24/h2-8,11H,9-10,12H2,1H3

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)=135.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -5.71229  SlogP: 3.615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323934  Sterimol/B1: 2.52615  Sterimol/B2: 3.58407  Sterimol/B3: 3.68488
  Sterimol/B4: 8.52833  Sterimol/L: 18.9842 
 
 Surface and Volume Properties
  Accessible surface: 617.545  Positive charged surface: 364.243  Negative charged surface: 253.302  Volume: 329
  Hydrophobic surface: 452.26  Hydrophilic surface: 165.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.