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


IFLAB-ZINC04120108

 MMsINC code: MMs02017784
Type: Neutral
Formula: C19H19N3O5S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)C1=NCCN1C(=O)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C19H19N3O5S/c1-26-16-9-14(10-17(11-16)27-2)18(23)21-8-7-20-19(21)28-12-13-3-5-15(6-4-13)22(24)25/h3-6,9-11H,7-8,12H2,1-2H3

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)=145.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -5.76267  SlogP: 3.6236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279246  Sterimol/B1: 2.54024  Sterimol/B2: 3.58849  Sterimol/B3: 3.67962
  Sterimol/B4: 8.82301  Sterimol/L: 19.6726 
 
 Surface and Volume Properties
  Accessible surface: 662.893  Positive charged surface: 420.803  Negative charged surface: 242.09  Volume: 355.75
  Hydrophobic surface: 486.749  Hydrophilic surface: 176.144
 
 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.