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


CHEMBRIDGE-ZINC04804861

 MMsINC code: MMs00787399
Type: Neutral
Formula: C16H15N3O4S
SMILES:   s1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2)c1NC(=O)C1CCC1
InChI:   InChI=1/C16H15N3O4S/c20-14(10-3-1-4-10)18-16-13(7-8-24-16)15(21)17-11-5-2-6-12(9-11)19(22)23/h2,5-10H,1,3-4H2,(H,17,21)(H,18,20)

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)=90.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.379 g/mol  logS: -5.13628  SlogP: 3.6472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338564  Sterimol/B1: 2.37114  Sterimol/B2: 3.56636  Sterimol/B3: 5.74537
  Sterimol/B4: 6.84417  Sterimol/L: 15.5887 
 
 Surface and Volume Properties
  Accessible surface: 574.302  Positive charged surface: 160.328  Negative charged surface: 247.412  Volume: 299.375
  Hydrophobic surface: 436.49  Hydrophilic surface: 137.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.